REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1m43_1_A DATA FIRST_RESID -1 DATA SEQUENCE LGSSNDNIEL VDFQNIMFYG DAEVGDNQQP FTFILDTGSA NLWVPSVKcT DATA SEQUENCE TAGcLTKHLY DSSKSRTYEK DGTKVEMNYV SGTVSGFFSK DLVTVGNLSL DATA SEQUENCE PYKFIEVIDT NGFEPTYTAS TFDGILGLGW KDLSIGSVDP IVVELKNQNK DATA SEQUENCE IENALFTFYL PVHDKHTGFL TIGGIEERFY EGPLTYEKLN HDLYWQITLD DATA SEQUENCE AHVGNISLEK ANCIVDSGTS AITVPTDFLN KMLQNLDVIK VPFLPFYVTL DATA SEQUENCE cNNSKLPTFE FTSENGKYTL EPEYYLQHIE DVGPGLcMLN IIGLDFPVPT DATA SEQUENCE FILGDPFMRK YFTVFDYDNH SVGIALAKKN L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.863 176.870 -0.012 0.000 1.165 -1 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 -1 L CB 0.000 42.065 42.059 0.010 0.000 0.961 0 G N -0.100 108.690 108.800 -0.016 0.000 3.343 0 G HA2 0.467 4.427 3.960 -0.001 0.000 0.264 0 G HA3 0.467 4.427 3.960 -0.001 0.000 0.264 0 G C 0.584 175.476 174.900 -0.012 0.000 0.884 0 G CA 0.943 46.026 45.100 -0.028 0.000 1.916 0 G HN 0.951 nan 8.290 nan 0.000 0.618 1 S N 1.004 116.699 115.700 -0.008 0.000 4.155 1 S HA -0.385 4.084 4.470 -0.001 0.000 0.538 1 S C 2.187 176.792 174.600 0.008 0.000 1.768 1 S CA 2.870 61.070 58.200 -0.001 0.000 4.139 1 S CB -1.326 61.872 63.200 -0.003 0.000 0.908 1 S HN 1.683 nan 8.310 nan 0.000 0.461 2 S N 1.777 117.484 115.700 0.013 0.000 2.618 2 S HA 0.427 4.897 4.470 -0.001 0.000 0.242 2 S C -0.131 174.487 174.600 0.029 0.000 0.972 2 S CA -0.199 58.014 58.200 0.020 0.000 1.004 2 S CB -0.749 62.465 63.200 0.023 0.000 0.778 2 S HN 0.556 nan 8.310 nan 0.000 0.459 3 N N 1.546 120.262 118.700 0.027 0.000 2.479 3 N HA 0.324 5.063 4.740 -0.001 0.000 0.261 3 N C -1.203 174.334 175.510 0.044 0.000 0.979 3 N CA -0.635 52.440 53.050 0.042 0.000 0.930 3 N CB 1.254 39.765 38.487 0.040 0.000 1.172 3 N HN 0.196 nan 8.380 nan 0.000 0.499 4 D N 0.783 121.215 120.400 0.054 0.000 2.228 4 D HA 0.258 4.897 4.640 -0.001 0.000 0.259 4 D C -0.151 176.207 176.300 0.095 0.000 1.249 4 D CA 0.554 54.589 54.000 0.059 0.000 0.997 4 D CB 0.442 41.267 40.800 0.042 0.000 1.151 4 D HN 0.372 nan 8.370 nan 0.000 0.536 5 N N -0.317 118.462 118.700 0.133 0.000 4.252 5 N HA 0.070 4.809 4.740 -0.001 0.000 0.145 5 N C -1.735 173.964 175.510 0.316 0.000 1.398 5 N CA -0.311 52.890 53.050 0.253 0.000 1.038 5 N CB -0.048 38.558 38.487 0.199 0.000 1.738 5 N HN 0.101 nan 8.380 nan 0.000 0.776 6 I N 1.265 121.970 120.570 0.224 0.000 2.379 6 I HA 0.114 4.283 4.170 -0.001 0.000 0.290 6 I C 1.205 177.413 176.117 0.151 0.000 1.063 6 I CA -0.136 61.260 61.300 0.160 0.000 1.351 6 I CB 0.429 38.477 38.000 0.081 0.000 1.410 6 I HN 0.274 nan 8.210 nan 0.000 0.505 7 E N 6.377 126.625 120.200 0.080 0.000 2.392 7 E HA 0.318 4.668 4.350 -0.001 0.000 0.264 7 E C -1.078 175.462 176.600 -0.100 0.000 1.024 7 E CA -0.269 56.009 56.400 -0.204 0.000 0.903 7 E CB 0.655 30.261 29.700 -0.156 0.000 0.963 7 E HN 0.476 nan 8.360 nan 0.000 0.432 8 L N 3.544 124.657 121.223 -0.183 0.000 2.330 8 L HA 0.589 4.928 4.340 -0.001 0.000 0.271 8 L C -0.877 175.990 176.870 -0.006 0.000 1.013 8 L CA -1.222 53.626 54.840 0.015 0.000 0.816 8 L CB 1.869 43.948 42.059 0.034 0.000 1.287 8 L HN 0.342 nan 8.230 nan 0.000 0.435 9 V N 0.173 120.144 119.914 0.095 0.000 2.709 9 V HA 0.251 4.370 4.120 -0.001 0.000 0.308 9 V C -0.618 175.524 176.094 0.080 0.000 1.062 9 V CA -0.959 61.382 62.300 0.068 0.000 0.901 9 V CB 2.022 33.898 31.823 0.089 0.000 1.003 9 V HN 0.840 nan 8.190 nan 0.000 0.425 10 D N 2.425 122.856 120.400 0.052 0.000 2.362 10 D HA 0.149 4.788 4.640 -0.001 0.000 0.242 10 D C -1.000 175.282 176.300 -0.029 0.000 1.132 10 D CA -0.148 53.867 54.000 0.025 0.000 0.907 10 D CB 1.945 42.750 40.800 0.008 0.000 1.195 10 D HN 0.340 nan 8.370 nan 0.000 0.429 11 F N 1.165 120.926 119.950 -0.315 0.000 2.430 11 F HA 0.177 4.704 4.527 -0.001 0.000 0.362 11 F C 0.408 176.061 175.800 -0.245 0.000 1.103 11 F CA -0.544 57.218 58.000 -0.396 0.000 1.045 11 F CB 0.521 39.023 39.000 -0.829 0.000 1.276 11 F HN 0.569 nan 8.300 nan 0.000 0.444 12 Q N 3.554 122.917 119.800 -0.729 0.000 2.481 12 Q HA -0.378 3.961 4.340 -0.001 0.000 0.258 12 Q C 0.505 176.258 176.000 -0.412 0.000 0.961 12 Q CA 1.050 56.452 55.803 -0.668 0.000 1.121 12 Q CB -1.712 26.491 28.738 -0.891 0.000 1.503 12 Q HN 0.932 nan 8.270 nan 0.000 0.544 13 N N -1.455 117.045 118.700 -0.334 0.000 2.753 13 N HA -0.223 4.516 4.740 -0.001 0.000 0.251 13 N C 0.092 175.540 175.510 -0.103 0.000 1.097 13 N CA 1.631 54.560 53.050 -0.202 0.000 0.786 13 N CB -0.456 37.897 38.487 -0.223 0.000 1.137 13 N HN 0.523 nan 8.380 nan 0.000 0.566 14 I N -1.281 119.232 120.570 -0.095 0.000 3.739 14 I HA 0.237 4.407 4.170 -0.001 0.000 0.272 14 I C 1.268 177.410 176.117 0.041 0.000 1.167 14 I CA 0.708 61.999 61.300 -0.014 0.000 1.386 14 I CB -0.459 37.529 38.000 -0.020 0.000 1.490 14 I HN 0.135 nan 8.210 nan 0.000 0.452 15 M N 0.281 119.898 119.600 0.029 0.000 2.823 15 M HA 0.423 4.903 4.480 -0.001 0.000 0.282 15 M C -1.048 175.257 176.300 0.009 0.000 1.177 15 M CA -0.715 54.590 55.300 0.009 0.000 0.871 15 M CB 2.219 34.808 32.600 -0.018 0.000 1.595 15 M HN 0.014 nan 8.290 nan 0.000 0.524 16 F N -0.932 118.919 119.950 -0.166 0.000 2.619 16 F HA 0.736 5.263 4.527 -0.001 0.000 0.308 16 F C -2.086 173.678 175.800 -0.060 0.000 1.097 16 F CA -1.224 56.668 58.000 -0.179 0.000 0.953 16 F CB 0.873 39.815 39.000 -0.096 0.000 1.287 16 F HN 0.322 nan 8.300 nan 0.000 0.446 17 Y N 0.939 121.309 120.300 0.117 0.000 2.598 17 Y HA 0.914 5.464 4.550 -0.001 0.000 0.340 17 Y C 0.397 176.386 175.900 0.148 0.000 1.038 17 Y CA -1.863 56.250 58.100 0.023 0.000 1.100 17 Y CB 2.091 40.538 38.460 -0.022 0.000 1.281 17 Y HN 1.035 nan 8.280 nan 0.000 0.488 18 G N 0.232 109.213 108.800 0.302 0.000 2.690 18 G HA2 0.557 4.517 3.960 -0.001 0.000 0.291 18 G HA3 0.557 4.517 3.960 -0.001 0.000 0.291 18 G C -1.826 173.204 174.900 0.216 0.000 1.403 18 G CA -0.738 44.501 45.100 0.232 0.000 0.864 18 G HN 0.379 nan 8.290 nan 0.000 0.480 19 D N -0.646 119.863 120.400 0.182 0.000 2.340 19 D HA 0.841 5.481 4.640 -0.001 0.000 0.243 19 D C 0.187 176.634 176.300 0.244 0.000 0.988 19 D CA 0.244 54.374 54.000 0.217 0.000 0.959 19 D CB 2.040 42.907 40.800 0.112 0.000 1.226 19 D HN 0.740 nan 8.370 nan 0.000 0.509 20 A N 0.453 123.498 122.820 0.374 0.000 2.586 20 A HA 0.632 4.952 4.320 -0.001 0.000 0.290 20 A C -1.640 176.179 177.584 0.392 0.000 1.086 20 A CA -0.823 51.367 52.037 0.256 0.000 0.665 20 A CB 1.469 20.437 19.000 -0.053 0.000 1.279 20 A HN 0.452 nan 8.150 nan 0.000 0.423 21 E N 0.084 120.425 120.200 0.236 0.000 2.369 21 E HA 0.729 5.078 4.350 -0.001 0.000 0.270 21 E C -1.335 175.365 176.600 0.167 0.000 0.909 21 E CA -0.866 55.715 56.400 0.302 0.000 0.775 21 E CB 1.848 31.679 29.700 0.218 0.000 1.270 21 E HN 0.559 nan 8.360 nan 0.000 0.445 22 V N -0.422 119.624 119.914 0.220 0.000 2.823 22 V HA 0.765 4.885 4.120 -0.001 0.000 0.312 22 V C 0.300 176.547 176.094 0.254 0.000 1.072 22 V CA 0.053 62.367 62.300 0.024 0.000 0.937 22 V CB 1.290 32.809 31.823 -0.506 0.000 1.013 22 V HN 1.077 nan 8.190 nan 0.000 0.430 23 G N 3.378 112.341 108.800 0.272 0.000 2.716 23 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.686 23 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.686 23 G C -0.084 174.954 174.900 0.230 0.000 1.337 23 G CA 0.010 45.318 45.100 0.347 0.000 0.829 23 G HN 1.161 nan 8.290 nan 0.000 0.599 24 D N -0.345 120.173 120.400 0.197 0.000 2.392 24 D HA -0.062 4.578 4.640 -0.001 0.000 0.228 24 D C 1.296 177.668 176.300 0.121 0.000 1.003 24 D CA 1.033 55.118 54.000 0.142 0.000 0.917 24 D CB -0.072 40.801 40.800 0.122 0.000 0.890 24 D HN 0.632 nan 8.370 nan 0.000 0.532 25 N N 0.414 119.196 118.700 0.136 0.000 2.380 25 N HA 0.040 4.780 4.740 -0.001 0.000 0.255 25 N C 0.723 176.298 175.510 0.109 0.000 1.158 25 N CA 0.181 53.294 53.050 0.104 0.000 0.878 25 N CB 0.454 38.994 38.487 0.089 0.000 1.138 25 N HN 0.451 nan 8.380 nan 0.000 0.509 26 Q N 0.949 120.825 119.800 0.126 0.000 1.980 26 Q HA -0.380 3.959 4.340 -0.001 0.000 0.328 26 Q C -1.288 174.819 176.000 0.178 0.000 1.949 26 Q CA 2.396 58.276 55.803 0.128 0.000 0.868 26 Q CB -1.605 27.184 28.738 0.084 0.000 1.785 26 Q HN 0.552 nan 8.270 nan 0.000 0.713 27 Q N 1.138 121.005 119.800 0.112 0.000 2.387 27 Q HA -0.116 4.224 4.340 -0.001 0.000 0.342 27 Q C -2.445 173.548 176.000 -0.011 0.000 1.318 27 Q CA 0.533 56.372 55.803 0.060 0.000 0.909 27 Q CB -0.731 28.183 28.738 0.294 0.000 1.032 27 Q HN 0.591 nan 8.270 nan 0.000 0.308 28 P HA 0.394 nan 4.420 nan 0.000 0.279 28 P C -0.727 176.265 177.300 -0.514 0.000 1.239 28 P CA 0.031 63.058 63.100 -0.121 0.000 0.789 28 P CB 0.520 32.194 31.700 -0.043 0.000 0.933 29 F N -0.684 119.207 119.950 -0.098 0.000 2.581 29 F HA 0.272 4.798 4.527 -0.001 0.000 0.311 29 F C 0.472 175.917 175.800 -0.593 0.000 1.113 29 F CA -0.499 57.236 58.000 -0.442 0.000 0.935 29 F CB 1.808 40.406 39.000 -0.670 0.000 1.232 29 F HN 0.034 nan 8.300 nan 0.000 0.445 30 T N 3.897 118.150 114.554 -0.501 0.000 2.729 30 T HA 0.527 4.877 4.350 -0.001 0.000 0.296 30 T C -0.641 173.720 174.700 -0.566 0.000 0.928 30 T CA -0.047 61.818 62.100 -0.391 0.000 1.045 30 T CB -0.089 68.549 68.868 -0.382 0.000 0.902 30 T HN 0.205 nan 8.240 nan 0.000 0.500 31 F N 1.666 121.503 119.950 -0.189 0.000 2.557 31 F HA 0.623 5.149 4.527 -0.001 0.000 0.336 31 F C 0.429 176.038 175.800 -0.318 0.000 1.058 31 F CA -1.469 56.373 58.000 -0.264 0.000 0.988 31 F CB 1.043 39.905 39.000 -0.230 0.000 1.275 31 F HN 0.307 nan 8.300 nan 0.000 0.488 32 I N 2.489 122.926 120.570 -0.221 0.000 2.330 32 I HA 0.242 4.411 4.170 -0.001 0.000 0.289 32 I C -0.916 175.069 176.117 -0.220 0.000 1.001 32 I CA -0.473 60.619 61.300 -0.346 0.000 1.193 32 I CB 1.057 38.666 38.000 -0.652 0.000 1.345 32 I HN 0.269 nan 8.210 nan 0.000 0.461 33 L N 6.237 127.349 121.223 -0.186 0.000 2.356 33 L HA 0.210 4.549 4.340 -0.001 0.000 0.282 33 L C -0.227 176.571 176.870 -0.120 0.000 1.132 33 L CA -0.160 54.648 54.840 -0.053 0.000 0.923 33 L CB -0.204 42.013 42.059 0.262 0.000 1.278 33 L HN 0.514 nan 8.230 nan 0.000 0.436 34 D N 1.592 121.929 120.400 -0.105 0.000 2.456 34 D HA 0.069 4.709 4.640 -0.001 0.000 0.219 34 D C 1.416 177.742 176.300 0.044 0.000 1.126 34 D CA -0.324 53.650 54.000 -0.044 0.000 0.890 34 D CB 1.191 41.994 40.800 0.005 0.000 1.025 34 D HN 0.520 nan 8.370 nan 0.000 0.511 35 T N -0.173 114.413 114.554 0.053 0.000 3.163 35 T HA 0.025 4.374 4.350 -0.001 0.000 0.260 35 T C 1.685 176.607 174.700 0.370 0.000 1.156 35 T CA 0.393 62.610 62.100 0.195 0.000 1.072 35 T CB 0.074 68.982 68.868 0.066 0.000 0.937 35 T HN 0.296 nan 8.240 nan 0.000 0.528 36 G N 0.947 109.918 108.800 0.285 0.000 2.985 36 G HA2 0.356 4.315 3.960 -0.001 0.000 0.209 36 G HA3 0.356 4.315 3.960 -0.001 0.000 0.209 36 G C 0.436 175.531 174.900 0.326 0.000 1.165 36 G CA 0.168 45.499 45.100 0.384 0.000 0.776 36 G HN 0.765 nan 8.290 nan 0.000 0.541 37 S N -2.201 113.641 115.700 0.236 0.000 2.627 37 S HA 0.708 5.177 4.470 -0.001 0.000 0.283 37 S C -0.160 174.519 174.600 0.133 0.000 1.127 37 S CA -0.124 58.176 58.200 0.166 0.000 0.863 37 S CB 2.050 65.416 63.200 0.277 0.000 1.121 37 S HN 0.577 nan 8.310 nan 0.000 0.479 38 A N 0.818 123.692 122.820 0.091 0.000 2.610 38 A HA 0.534 4.853 4.320 -0.001 0.000 0.291 38 A C -0.144 177.520 177.584 0.132 0.000 1.116 38 A CA -0.513 51.589 52.037 0.108 0.000 0.963 38 A CB -0.778 18.274 19.000 0.086 0.000 1.220 38 A HN 0.765 nan 8.150 nan 0.000 0.530 39 N N -0.757 118.038 118.700 0.159 0.000 2.265 39 N HA 0.631 5.370 4.740 -0.001 0.000 0.300 39 N C -1.384 174.278 175.510 0.253 0.000 1.148 39 N CA -0.519 52.663 53.050 0.220 0.000 0.772 39 N CB 2.290 40.902 38.487 0.208 0.000 1.434 39 N HN 0.182 nan 8.380 nan 0.000 0.481 40 L N 3.234 124.636 121.223 0.297 0.000 2.305 40 L HA 0.638 4.977 4.340 -0.001 0.000 0.284 40 L C -1.406 175.678 176.870 0.357 0.000 1.013 40 L CA -0.532 54.440 54.840 0.220 0.000 0.819 40 L CB 0.329 42.498 42.059 0.183 0.000 1.227 40 L HN 0.591 nan 8.230 nan 0.000 0.417 41 W N 4.974 126.362 121.300 0.146 0.000 2.950 41 W HA 0.832 5.492 4.660 -0.001 0.000 0.340 41 W C -2.162 174.384 176.519 0.045 0.000 1.139 41 W CA -1.161 56.244 57.345 0.101 0.000 1.188 41 W CB 1.210 30.706 29.460 0.059 0.000 1.426 41 W HN 0.449 nan 8.180 nan 0.000 0.531 42 V N 3.476 123.573 119.914 0.305 0.000 2.888 42 V HA 0.429 4.548 4.120 -0.001 0.000 0.309 42 V C -2.091 174.153 176.094 0.250 0.000 1.114 42 V CA -2.314 59.963 62.300 -0.038 0.000 0.940 42 V CB 3.358 34.772 31.823 -0.683 0.000 1.021 42 V HN 0.336 nan 8.190 nan 0.000 0.426 43 P HA 0.119 nan 4.420 nan 0.000 0.271 43 P C -0.502 176.975 177.300 0.295 0.000 1.233 43 P CA 0.375 63.689 63.100 0.357 0.000 0.764 43 P CB 1.129 33.077 31.700 0.413 0.000 0.825 44 S N 2.640 118.476 115.700 0.227 0.000 2.586 44 S HA 0.128 4.597 4.470 -0.001 0.000 0.274 44 S C 1.521 176.225 174.600 0.173 0.000 1.281 44 S CA -0.755 57.583 58.200 0.231 0.000 1.035 44 S CB 0.507 63.811 63.200 0.173 0.000 0.962 44 S HN 0.184 nan 8.310 nan 0.000 0.512 45 V N 4.402 124.396 119.914 0.134 0.000 2.688 45 V HA -0.099 4.020 4.120 -0.001 0.000 0.256 45 V C 1.819 177.958 176.094 0.075 0.000 1.084 45 V CA 1.717 64.062 62.300 0.075 0.000 1.103 45 V CB -0.714 31.116 31.823 0.012 0.000 0.688 45 V HN 0.749 nan 8.190 nan 0.000 0.480 46 K N -0.673 119.792 120.400 0.108 0.000 2.487 46 K HA 0.081 4.401 4.320 -0.001 0.000 0.192 46 K C 0.734 177.398 176.600 0.107 0.000 1.027 46 K CA -0.023 56.334 56.287 0.116 0.000 1.054 46 K CB -0.516 32.098 32.500 0.191 0.000 0.824 46 K HN 0.506 nan 8.250 nan 0.000 0.510 47 c N 1.556 120.218 118.600 0.102 0.000 2.653 47 c HA 0.097 4.667 4.570 -0.001 0.000 0.421 47 c C 1.704 175.836 174.090 0.070 0.000 1.334 47 c CA 0.390 56.772 56.329 0.089 0.000 1.885 47 c CB -0.281 42.297 42.510 0.112 0.000 2.645 47 c HN 0.714 nan 8.230 nan 0.000 0.601 48 T N 0.681 115.269 114.554 0.057 0.000 3.043 48 T HA 0.192 4.541 4.350 -0.001 0.000 0.272 48 T C 0.387 175.111 174.700 0.040 0.000 0.990 48 T CA 0.362 62.489 62.100 0.044 0.000 0.897 48 T CB -0.399 68.492 68.868 0.037 0.000 1.111 48 T HN 0.843 nan 8.240 nan 0.000 0.529 49 T N -0.186 114.398 114.554 0.049 0.000 2.909 49 T HA 0.733 5.083 4.350 -0.001 0.000 0.289 49 T C 1.736 176.471 174.700 0.059 0.000 1.005 49 T CA -0.233 61.897 62.100 0.049 0.000 1.084 49 T CB 1.542 70.440 68.868 0.051 0.000 0.975 49 T HN 0.148 nan 8.240 nan 0.000 0.509 50 A N 2.434 125.281 122.820 0.044 0.000 1.948 50 A HA 0.041 4.360 4.320 -0.001 0.000 0.220 50 A C 2.497 180.101 177.584 0.034 0.000 1.177 50 A CA 2.005 54.060 52.037 0.030 0.000 0.636 50 A CB -1.726 17.284 19.000 0.017 0.000 0.815 50 A HN 1.154 nan 8.150 nan 0.000 0.449 51 G N -1.221 107.630 108.800 0.084 0.000 2.485 51 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.221 51 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.221 51 G C 1.416 176.337 174.900 0.036 0.000 1.115 51 G CA 1.308 46.474 45.100 0.109 0.000 0.751 51 G HN 0.551 nan 8.290 nan 0.000 0.567 52 c N -0.115 118.564 118.600 0.132 0.000 2.500 52 c HA 0.235 4.804 4.570 -0.001 0.000 0.273 52 c C 2.651 176.746 174.090 0.009 0.000 1.428 52 c CA 0.035 56.429 56.329 0.108 0.000 1.766 52 c CB -1.108 41.494 42.510 0.153 0.000 1.817 52 c HN 0.550 nan 8.230 nan 0.000 0.543 53 L N 0.775 121.990 121.223 -0.014 0.000 2.043 53 L HA -0.220 4.120 4.340 -0.001 0.000 0.212 53 L C 2.349 179.185 176.870 -0.057 0.000 1.075 53 L CA 1.824 56.647 54.840 -0.030 0.000 0.752 53 L CB -0.344 41.696 42.059 -0.031 0.000 0.891 53 L HN 0.261 nan 8.230 nan 0.000 0.432 54 T N -0.919 113.573 114.554 -0.103 0.000 3.100 54 T HA 0.027 4.377 4.350 -0.001 0.000 0.253 54 T C 0.530 175.155 174.700 -0.125 0.000 1.118 54 T CA 0.164 62.188 62.100 -0.125 0.000 1.058 54 T CB 0.049 68.809 68.868 -0.179 0.000 0.953 54 T HN 0.088 nan 8.240 nan 0.000 0.515 55 K N 0.891 121.222 120.400 -0.115 0.000 2.090 55 K HA 0.432 4.751 4.320 -0.001 0.000 0.249 55 K C -0.584 176.063 176.600 0.077 0.000 0.995 55 K CA -0.570 55.682 56.287 -0.058 0.000 0.914 55 K CB 0.376 32.836 32.500 -0.066 0.000 1.057 55 K HN 0.079 nan 8.250 nan 0.000 0.462 56 H N 0.485 119.489 119.070 -0.111 0.000 2.646 56 H HA 0.322 4.877 4.556 -0.001 0.000 0.325 56 H C -0.558 174.794 175.328 0.039 0.000 1.075 56 H CA -0.071 55.883 56.048 -0.157 0.000 1.421 56 H CB 0.160 29.687 29.762 -0.391 0.000 1.461 56 H HN 0.231 nan 8.280 nan 0.000 0.525 57 L N 2.891 124.196 121.223 0.138 0.000 2.330 57 L HA 0.311 4.651 4.340 -0.001 0.000 0.271 57 L C -0.604 176.521 176.870 0.424 0.000 1.013 57 L CA -1.273 53.750 54.840 0.305 0.000 0.816 57 L CB 1.151 43.303 42.059 0.155 0.000 1.287 57 L HN 0.502 nan 8.230 nan 0.000 0.435 58 Y N 1.393 121.939 120.300 0.410 0.000 2.327 58 Y HA 0.289 4.838 4.550 -0.001 0.000 0.336 58 Y C -0.578 175.431 175.900 0.181 0.000 1.035 58 Y CA -0.556 57.772 58.100 0.379 0.000 1.165 58 Y CB 0.964 39.543 38.460 0.197 0.000 1.181 58 Y HN 0.451 nan 8.280 nan 0.000 0.494 59 D N 3.925 124.045 120.400 -0.467 0.000 2.460 59 D HA 0.133 4.772 4.640 -0.001 0.000 0.232 59 D C 0.667 176.489 176.300 -0.797 0.000 1.079 59 D CA 0.082 53.779 54.000 -0.505 0.000 0.864 59 D CB 1.354 42.030 40.800 -0.206 0.000 1.048 59 D HN 0.747 nan 8.370 nan 0.000 0.523 60 S N 1.685 116.804 115.700 -0.969 0.000 2.368 60 S HA -0.207 4.262 4.470 -0.001 0.000 0.224 60 S C 1.957 176.356 174.600 -0.336 0.000 1.029 60 S CA 1.255 59.001 58.200 -0.756 0.000 0.988 60 S CB -0.421 62.051 63.200 -1.212 0.000 0.838 60 S HN 0.422 nan 8.310 nan 0.000 0.462 61 S N 1.736 117.274 115.700 -0.270 0.000 2.465 61 S HA -0.027 4.442 4.470 -0.001 0.000 0.241 61 S C 1.472 176.045 174.600 -0.044 0.000 1.000 61 S CA 1.024 59.165 58.200 -0.099 0.000 0.964 61 S CB -0.480 62.672 63.200 -0.080 0.000 0.763 61 S HN 0.596 nan 8.310 nan 0.000 0.512 62 K N 0.706 121.063 120.400 -0.072 0.000 2.387 62 K HA 0.290 4.610 4.320 -0.001 0.000 0.198 62 K C 0.017 176.639 176.600 0.038 0.000 1.022 62 K CA -0.074 56.202 56.287 -0.018 0.000 1.128 62 K CB 0.472 32.951 32.500 -0.034 0.000 0.853 62 K HN 0.242 nan 8.250 nan 0.000 0.523 63 S N 0.325 116.068 115.700 0.071 0.000 2.530 63 S HA 0.253 4.722 4.470 -0.001 0.000 0.322 63 S C 0.641 175.353 174.600 0.187 0.000 1.085 63 S CA -0.759 57.540 58.200 0.165 0.000 1.096 63 S CB 0.688 64.057 63.200 0.281 0.000 0.988 63 S HN 0.179 nan 8.310 nan 0.000 0.466 64 R N 2.295 122.884 120.500 0.149 0.000 2.193 64 R HA -0.046 4.293 4.340 -0.001 0.000 0.229 64 R C 1.351 177.743 176.300 0.154 0.000 1.110 64 R CA 1.588 57.767 56.100 0.132 0.000 0.988 64 R CB -0.418 29.940 30.300 0.097 0.000 0.871 64 R HN 0.522 nan 8.270 nan 0.000 0.458 65 T N -0.276 114.393 114.554 0.192 0.000 3.054 65 T HA -0.079 4.271 4.350 -0.001 0.000 0.259 65 T C 0.210 175.055 174.700 0.243 0.000 1.092 65 T CA -0.047 62.167 62.100 0.192 0.000 1.121 65 T CB -0.216 68.768 68.868 0.194 0.000 0.912 65 T HN 0.187 nan 8.240 nan 0.000 0.489 66 Y N 3.749 124.168 120.300 0.198 0.000 2.969 66 Y HA -0.062 4.487 4.550 -0.001 0.000 0.339 66 Y C -0.043 175.945 175.900 0.146 0.000 1.272 66 Y CA -0.437 57.801 58.100 0.230 0.000 1.577 66 Y CB -0.106 38.496 38.460 0.237 0.000 1.234 66 Y HN 0.185 nan 8.280 nan 0.000 0.590 67 E N 6.857 126.776 120.200 -0.468 0.000 2.267 67 E HA 0.184 4.534 4.350 -0.001 0.000 0.248 67 E C -0.637 175.512 176.600 -0.751 0.000 0.899 67 E CA -1.015 55.075 56.400 -0.516 0.000 0.764 67 E CB 0.984 30.562 29.700 -0.204 0.000 1.227 67 E HN 0.648 nan 8.360 nan 0.000 0.421 68 K N 2.187 122.015 120.400 -0.953 0.000 2.185 68 K HA 0.069 4.388 4.320 -0.001 0.000 0.245 68 K C -0.131 176.377 176.600 -0.153 0.000 1.035 68 K CA 0.149 56.157 56.287 -0.464 0.000 0.847 68 K CB 0.890 33.285 32.500 -0.174 0.000 1.056 68 K HN 0.412 nan 8.250 nan 0.000 0.518 69 D N -2.102 118.295 120.400 -0.005 0.000 2.203 69 D HA 0.034 4.673 4.640 -0.001 0.000 0.086 69 D C 0.812 177.135 176.300 0.037 0.000 1.493 69 D CA 0.927 54.941 54.000 0.023 0.000 1.159 69 D CB -0.339 40.511 40.800 0.082 0.000 2.735 69 D HN 0.798 nan 8.370 nan 0.000 0.214 70 G N 0.661 109.516 108.800 0.091 0.000 2.176 70 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.253 70 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.253 70 G C 0.296 175.239 174.900 0.072 0.000 0.979 70 G CA 0.777 45.842 45.100 -0.059 0.000 0.641 70 G HN 0.467 nan 8.290 nan 0.000 0.530 71 T N 2.435 117.097 114.554 0.180 0.000 2.736 71 T HA 0.353 4.703 4.350 -0.001 0.000 0.275 71 T C 0.807 175.608 174.700 0.168 0.000 0.962 71 T CA 0.491 62.703 62.100 0.188 0.000 1.214 71 T CB 0.557 69.606 68.868 0.301 0.000 0.904 71 T HN 0.378 nan 8.240 nan 0.000 0.529 72 K N 2.522 122.980 120.400 0.097 0.000 2.524 72 K HA 0.284 4.604 4.320 -0.001 0.000 0.279 72 K C -0.316 176.270 176.600 -0.024 0.000 0.993 72 K CA 0.246 56.568 56.287 0.057 0.000 1.030 72 K CB 0.327 32.844 32.500 0.029 0.000 0.891 72 K HN 0.350 nan 8.250 nan 0.000 0.488 73 V N 1.881 121.723 119.914 -0.120 0.000 2.891 73 V HA 0.228 4.348 4.120 -0.001 0.000 0.304 73 V C -1.111 174.843 176.094 -0.233 0.000 1.171 73 V CA -0.889 61.272 62.300 -0.232 0.000 0.943 73 V CB 2.106 33.586 31.823 -0.573 0.000 1.037 73 V HN 0.796 nan 8.190 nan 0.000 0.427 74 E N 3.639 123.723 120.200 -0.194 0.000 2.165 74 E HA 0.562 4.912 4.350 -0.001 0.000 0.266 74 E C -1.126 175.338 176.600 -0.226 0.000 0.889 74 E CA -0.931 55.349 56.400 -0.199 0.000 0.756 74 E CB 1.609 31.225 29.700 -0.140 0.000 1.131 74 E HN 0.613 nan 8.360 nan 0.000 0.411 75 M N 4.948 124.373 119.600 -0.291 0.000 2.063 75 M HA 0.304 4.784 4.480 -0.001 0.000 0.348 75 M C -1.442 174.636 176.300 -0.370 0.000 1.180 75 M CA -0.436 54.661 55.300 -0.337 0.000 1.059 75 M CB 0.470 32.858 32.600 -0.353 0.000 1.544 75 M HN 0.299 nan 8.290 nan 0.000 0.447 76 N N 5.138 123.605 118.700 -0.389 0.000 2.408 76 N HA 0.357 5.096 4.740 -0.001 0.000 0.280 76 N C -1.483 173.783 175.510 -0.407 0.000 1.002 76 N CA -0.109 52.763 53.050 -0.298 0.000 0.907 76 N CB 1.130 39.518 38.487 -0.166 0.000 1.161 76 N HN 0.561 nan 8.380 nan 0.000 0.488 77 Y N -0.471 119.764 120.300 -0.107 0.000 2.659 77 Y HA 0.267 4.816 4.550 -0.001 0.000 0.333 77 Y C 1.582 177.469 175.900 -0.021 0.000 1.064 77 Y CA -0.970 57.099 58.100 -0.050 0.000 1.141 77 Y CB 0.715 39.111 38.460 -0.107 0.000 1.316 77 Y HN 0.090 nan 8.280 nan 0.000 0.509 78 V N -0.540 119.504 119.914 0.217 0.000 2.453 78 V HA -0.187 3.933 4.120 -0.001 0.000 0.247 78 V C 1.474 177.647 176.094 0.132 0.000 1.048 78 V CA 2.330 64.703 62.300 0.122 0.000 1.049 78 V CB -0.459 31.434 31.823 0.115 0.000 0.672 78 V HN 0.798 nan 8.190 nan 0.000 0.457 79 S N -1.032 114.776 115.700 0.181 0.000 2.478 79 S HA 0.389 4.859 4.470 -0.001 0.000 0.222 79 S C 0.726 175.476 174.600 0.249 0.000 1.008 79 S CA 0.787 59.117 58.200 0.218 0.000 0.928 79 S CB 0.428 63.807 63.200 0.298 0.000 0.781 79 S HN 0.752 nan 8.310 nan 0.000 0.518 80 G N -0.432 108.449 108.800 0.135 0.000 2.427 80 G HA2 0.493 4.452 3.960 -0.001 0.000 0.306 80 G HA3 0.493 4.452 3.960 -0.001 0.000 0.306 80 G C -1.660 173.211 174.900 -0.049 0.000 1.280 80 G CA -0.519 44.630 45.100 0.081 0.000 0.837 80 G HN 0.026 nan 8.290 nan 0.000 0.482 81 T N -0.674 113.823 114.554 -0.095 0.000 2.912 81 T HA 0.667 5.016 4.350 -0.001 0.000 0.299 81 T C -1.431 173.127 174.700 -0.237 0.000 1.052 81 T CA -0.408 61.609 62.100 -0.138 0.000 0.996 81 T CB 2.124 70.937 68.868 -0.091 0.000 1.070 81 T HN 0.767 nan 8.240 nan 0.000 0.465 82 V N 2.144 121.856 119.914 -0.337 0.000 2.638 82 V HA 0.651 4.771 4.120 -0.001 0.000 0.306 82 V C -0.539 175.295 176.094 -0.433 0.000 1.052 82 V CA -0.386 61.610 62.300 -0.506 0.000 0.885 82 V CB 2.344 33.575 31.823 -0.987 0.000 0.999 82 V HN 0.986 nan 8.190 nan 0.000 0.424 83 S N 2.848 118.341 115.700 -0.346 0.000 2.638 83 S HA 1.000 5.470 4.470 -0.001 0.000 0.298 83 S C 0.335 174.782 174.600 -0.255 0.000 1.111 83 S CA 0.271 58.317 58.200 -0.256 0.000 1.027 83 S CB 1.833 64.943 63.200 -0.150 0.000 1.064 83 S HN 1.348 nan 8.310 nan 0.000 0.525 84 G N 0.649 109.328 108.800 -0.202 0.000 2.566 84 G HA2 0.441 4.401 3.960 -0.001 0.000 0.138 84 G HA3 0.441 4.401 3.960 -0.001 0.000 0.138 84 G C -1.956 172.886 174.900 -0.097 0.000 1.133 84 G CA -0.215 44.758 45.100 -0.211 0.000 1.037 84 G HN 1.021 nan 8.290 nan 0.000 0.491 85 F N -1.908 117.954 119.950 -0.146 0.000 2.719 85 F HA 0.801 5.327 4.527 -0.001 0.000 0.309 85 F C -1.440 174.263 175.800 -0.163 0.000 1.138 85 F CA -2.041 55.864 58.000 -0.159 0.000 0.943 85 F CB 0.512 39.494 39.000 -0.030 0.000 1.304 85 F HN 0.432 nan 8.300 nan 0.000 0.445 86 F N 1.554 121.622 119.950 0.196 0.000 2.459 86 F HA 0.648 5.174 4.527 -0.001 0.000 0.346 86 F C 0.569 176.413 175.800 0.074 0.000 1.128 86 F CA 0.290 58.303 58.000 0.021 0.000 1.268 86 F CB 1.299 40.278 39.000 -0.035 0.000 1.161 86 F HN 0.627 nan 8.300 nan 0.000 0.583 87 S N 1.445 117.138 115.700 -0.012 0.000 2.565 87 S HA 0.479 4.949 4.470 -0.001 0.000 0.269 87 S C -1.319 172.913 174.600 -0.613 0.000 1.153 87 S CA -1.174 56.943 58.200 -0.138 0.000 0.835 87 S CB 2.473 65.739 63.200 0.110 0.000 1.122 87 S HN 0.531 nan 8.310 nan 0.000 0.462 88 K N 1.052 121.266 120.400 -0.310 0.000 2.371 88 K HA 0.685 5.005 4.320 -0.001 0.000 0.251 88 K C -1.839 174.831 176.600 0.117 0.000 0.934 88 K CA -0.427 55.737 56.287 -0.205 0.000 0.798 88 K CB 1.560 33.972 32.500 -0.147 0.000 1.204 88 K HN 0.683 nan 8.250 nan 0.000 0.427 89 D N 2.164 122.769 120.400 0.341 0.000 2.779 89 D HA 0.161 4.800 4.640 -0.001 0.000 0.331 89 D C -1.719 174.776 176.300 0.325 0.000 1.331 89 D CA -0.565 53.682 54.000 0.411 0.000 0.866 89 D CB 1.117 42.284 40.800 0.611 0.000 1.409 89 D HN 0.384 nan 8.370 nan 0.000 0.486 90 L N 2.082 123.459 121.223 0.256 0.000 2.312 90 L HA 0.346 4.685 4.340 -0.001 0.000 0.287 90 L C -0.618 176.334 176.870 0.136 0.000 1.091 90 L CA -0.162 54.787 54.840 0.181 0.000 0.846 90 L CB 0.322 42.470 42.059 0.149 0.000 1.219 90 L HN 0.153 nan 8.230 nan 0.000 0.439 91 V N 4.061 124.044 119.914 0.116 0.000 2.649 91 V HA 0.366 4.485 4.120 -0.001 0.000 0.292 91 V C 0.432 176.521 176.094 -0.009 0.000 1.055 91 V CA -0.277 62.030 62.300 0.013 0.000 1.023 91 V CB 1.369 33.170 31.823 -0.036 0.000 0.992 91 V HN 0.791 nan 8.190 nan 0.000 0.480 92 T N 4.278 118.822 114.554 -0.015 0.000 2.892 92 T HA 0.468 4.817 4.350 -0.001 0.000 0.311 92 T C -0.525 174.155 174.700 -0.034 0.000 1.033 92 T CA -0.305 61.792 62.100 -0.004 0.000 0.991 92 T CB 1.196 70.090 68.868 0.044 0.000 0.981 92 T HN 0.323 nan 8.240 nan 0.000 0.457 93 V N 3.451 123.321 119.914 -0.072 0.000 2.417 93 V HA 0.707 4.827 4.120 -0.001 0.000 0.291 93 V C 1.247 177.320 176.094 -0.035 0.000 1.024 93 V CA 0.564 62.812 62.300 -0.086 0.000 0.861 93 V CB 0.761 32.483 31.823 -0.168 0.000 0.985 93 V HN 1.148 nan 8.190 nan 0.000 0.436 94 G N 5.071 113.872 108.800 0.002 0.000 3.879 94 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.318 94 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.318 94 G C 0.653 175.577 174.900 0.039 0.000 1.344 94 G CA 0.860 45.981 45.100 0.034 0.000 1.024 94 G HN 1.239 nan 8.290 nan 0.000 0.681 95 N N 0.175 118.891 118.700 0.027 0.000 2.039 95 N HA 0.216 4.955 4.740 -0.001 0.000 0.228 95 N C 0.093 175.614 175.510 0.019 0.000 1.369 95 N CA 0.186 53.254 53.050 0.030 0.000 0.806 95 N CB 0.048 38.556 38.487 0.035 0.000 1.190 95 N HN 0.627 nan 8.380 nan 0.000 0.506 96 L N 1.255 122.481 121.223 0.005 0.000 2.317 96 L HA 0.595 4.935 4.340 -0.001 0.000 0.281 96 L C -0.053 176.811 176.870 -0.011 0.000 1.024 96 L CA -0.569 54.269 54.840 -0.003 0.000 0.810 96 L CB 1.815 43.864 42.059 -0.016 0.000 1.240 96 L HN -0.049 nan 8.230 nan 0.000 0.427 97 S N 2.952 118.654 115.700 0.003 0.000 2.726 97 S HA 0.940 5.409 4.470 -0.001 0.000 0.308 97 S C -0.761 173.847 174.600 0.014 0.000 1.115 97 S CA -0.729 57.478 58.200 0.011 0.000 0.965 97 S CB 2.464 65.686 63.200 0.036 0.000 1.145 97 S HN 0.554 nan 8.310 nan 0.000 0.532 98 L N -2.087 119.158 121.223 0.037 0.000 2.765 98 L HA 0.518 4.858 4.340 -0.001 0.000 0.254 98 L C -3.496 173.448 176.870 0.124 0.000 0.939 98 L CA -1.796 53.081 54.840 0.062 0.000 0.949 98 L CB 1.233 43.315 42.059 0.038 0.000 1.521 98 L HN 0.276 nan 8.230 nan 0.000 0.434 99 P HA 0.191 nan 4.420 nan 0.000 0.264 99 P C -1.745 175.677 177.300 0.204 0.000 1.229 99 P CA 0.677 63.859 63.100 0.138 0.000 0.780 99 P CB -0.141 31.605 31.700 0.077 0.000 0.808 100 Y N 2.996 123.344 120.300 0.080 0.000 2.485 100 Y HA 0.426 4.975 4.550 -0.001 0.000 0.345 100 Y C 0.341 176.319 175.900 0.130 0.000 0.998 100 Y CA -1.272 56.877 58.100 0.082 0.000 1.059 100 Y CB 1.911 40.417 38.460 0.077 0.000 1.234 100 Y HN 0.089 nan 8.280 nan 0.000 0.461 101 K N 5.183 125.262 120.400 -0.535 0.000 2.172 101 K HA 0.527 4.847 4.320 -0.001 0.000 0.276 101 K C -1.548 174.950 176.600 -0.169 0.000 1.013 101 K CA -0.208 55.839 56.287 -0.401 0.000 0.913 101 K CB 0.543 32.743 32.500 -0.501 0.000 1.055 101 K HN 0.568 nan 8.250 nan 0.000 0.461 102 F N 1.189 121.180 119.950 0.069 0.000 2.789 102 F HA 0.523 5.050 4.527 -0.001 0.000 0.319 102 F C -1.653 174.284 175.800 0.229 0.000 1.168 102 F CA -1.461 56.642 58.000 0.171 0.000 0.934 102 F CB 0.403 39.459 39.000 0.093 0.000 1.375 102 F HN 0.127 nan 8.300 nan 0.000 0.480 103 I N 1.253 122.074 120.570 0.418 0.000 2.377 103 I HA 0.339 4.509 4.170 -0.001 0.000 0.293 103 I C -0.602 175.627 176.117 0.187 0.000 0.987 103 I CA -0.758 60.583 61.300 0.069 0.000 1.185 103 I CB 1.633 39.567 38.000 -0.111 0.000 1.341 103 I HN 0.518 nan 8.210 nan 0.000 0.455 104 E N 4.958 125.048 120.200 -0.182 0.000 2.081 104 E HA 0.382 4.732 4.350 -0.001 0.000 0.281 104 E C -1.012 175.362 176.600 -0.376 0.000 0.986 104 E CA -0.568 55.700 56.400 -0.220 0.000 0.796 104 E CB 1.665 31.033 29.700 -0.553 0.000 1.085 104 E HN 0.279 nan 8.360 nan 0.000 0.398 105 V N 5.364 125.215 119.914 -0.105 0.000 2.498 105 V HA 0.136 4.256 4.120 -0.001 0.000 0.279 105 V C 1.087 177.127 176.094 -0.091 0.000 1.048 105 V CA 0.070 62.258 62.300 -0.188 0.000 0.967 105 V CB 0.864 32.501 31.823 -0.310 0.000 0.988 105 V HN 0.669 nan 8.190 nan 0.000 0.473 106 I N -0.488 120.023 120.570 -0.098 0.000 4.327 106 I HA 0.509 4.679 4.170 -0.001 0.000 0.331 106 I C 0.092 176.203 176.117 -0.011 0.000 1.348 106 I CA 0.200 61.500 61.300 -0.000 0.000 1.152 106 I CB 0.997 39.043 38.000 0.077 0.000 1.151 106 I HN 0.470 nan 8.210 nan 0.000 0.410 107 D N 2.397 122.752 120.400 -0.075 0.000 2.575 107 D HA 0.252 4.891 4.640 -0.001 0.000 0.250 107 D C 0.106 176.329 176.300 -0.129 0.000 1.279 107 D CA 0.025 53.985 54.000 -0.067 0.000 0.925 107 D CB 2.094 42.859 40.800 -0.057 0.000 1.261 107 D HN 0.223 nan 8.370 nan 0.000 0.567 108 T N 0.329 114.836 114.554 -0.079 0.000 3.182 108 T HA 0.149 4.498 4.350 -0.001 0.000 0.277 108 T C 0.966 175.676 174.700 0.017 0.000 1.013 108 T CA -0.425 61.612 62.100 -0.106 0.000 0.900 108 T CB 0.002 68.786 68.868 -0.140 0.000 1.098 108 T HN 0.112 nan 8.240 nan 0.000 0.543 109 N N 2.199 120.907 118.700 0.014 0.000 2.309 109 N HA 0.002 4.741 4.740 -0.001 0.000 0.182 109 N C 1.971 177.513 175.510 0.054 0.000 1.018 109 N CA 1.307 54.380 53.050 0.038 0.000 0.876 109 N CB -0.485 38.014 38.487 0.019 0.000 0.972 109 N HN 0.663 nan 8.380 nan 0.000 0.434 110 G N -1.378 107.444 108.800 0.038 0.000 2.848 110 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.208 110 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.208 110 G C 0.334 175.330 174.900 0.160 0.000 1.152 110 G CA -0.140 44.994 45.100 0.056 0.000 0.789 110 G HN 0.184 nan 8.290 nan 0.000 0.531 111 F N 1.504 121.435 119.950 -0.032 0.000 2.855 111 F HA 0.447 4.973 4.527 -0.001 0.000 0.317 111 F C -0.222 175.622 175.800 0.073 0.000 1.169 111 F CA -1.531 56.472 58.000 0.004 0.000 1.299 111 F CB 0.227 39.176 39.000 -0.086 0.000 0.962 111 F HN -0.086 nan 8.300 nan 0.000 0.506 112 E N 1.148 121.447 120.200 0.165 0.000 2.212 112 E HA 0.360 4.709 4.350 -0.001 0.000 0.270 112 E C -1.470 175.165 176.600 0.059 0.000 0.956 112 E CA -1.630 54.809 56.400 0.065 0.000 0.825 112 E CB 0.978 30.713 29.700 0.059 0.000 1.167 112 E HN 0.058 nan 8.360 nan 0.000 0.400 113 P HA 0.030 nan 4.420 nan 0.000 0.249 113 P C 0.839 178.105 177.300 -0.057 0.000 1.229 113 P CA 0.396 63.490 63.100 -0.009 0.000 0.788 113 P CB 0.394 32.092 31.700 -0.004 0.000 1.072 114 T N 0.063 114.565 114.554 -0.087 0.000 2.620 114 T HA -0.254 4.095 4.350 -0.001 0.000 0.267 114 T C 1.561 176.079 174.700 -0.304 0.000 1.044 114 T CA 1.662 63.655 62.100 -0.180 0.000 1.161 114 T CB -0.952 67.758 68.868 -0.263 0.000 0.862 114 T HN 0.089 nan 8.240 nan 0.000 0.438 115 Y N 1.729 121.618 120.300 -0.685 0.000 2.145 115 Y HA -0.152 4.398 4.550 -0.001 0.000 0.286 115 Y C 2.726 178.373 175.900 -0.423 0.000 1.145 115 Y CA 1.384 59.086 58.100 -0.664 0.000 1.148 115 Y CB -0.829 37.335 38.460 -0.492 0.000 0.981 115 Y HN 0.168 nan 8.280 nan 0.000 0.507 116 T N -0.175 114.227 114.554 -0.253 0.000 2.995 116 T HA 0.010 4.360 4.350 -0.001 0.000 0.269 116 T C 1.748 176.328 174.700 -0.200 0.000 1.091 116 T CA 0.948 62.892 62.100 -0.260 0.000 1.128 116 T CB -0.396 68.397 68.868 -0.124 0.000 0.891 116 T HN 0.388 nan 8.240 nan 0.000 0.492 117 A N 0.841 123.580 122.820 -0.135 0.000 2.275 117 A HA 0.459 4.779 4.320 -0.001 0.000 0.212 117 A C 1.044 178.662 177.584 0.057 0.000 1.201 117 A CA -0.209 51.811 52.037 -0.029 0.000 0.843 117 A CB 0.151 19.158 19.000 0.012 0.000 0.873 117 A HN 0.335 nan 8.150 nan 0.000 0.492 118 S N -1.651 113.974 115.700 -0.126 0.000 2.648 118 S HA 0.438 4.907 4.470 -0.001 0.000 0.305 118 S C 0.725 175.088 174.600 -0.395 0.000 1.094 118 S CA -0.343 57.734 58.200 -0.205 0.000 0.983 118 S CB 1.667 64.754 63.200 -0.188 0.000 1.101 118 S HN 0.229 nan 8.310 nan 0.000 0.514 119 T N 1.491 115.787 114.554 -0.430 0.000 3.086 119 T HA 0.209 4.558 4.350 -0.001 0.000 0.250 119 T C 0.270 174.641 174.700 -0.548 0.000 1.074 119 T CA 0.081 62.004 62.100 -0.295 0.000 0.988 119 T CB -0.457 68.450 68.868 0.065 0.000 0.988 119 T HN 0.570 nan 8.240 nan 0.000 0.530 120 F N 0.784 120.175 119.950 -0.932 0.000 2.370 120 F HA 0.557 5.083 4.527 -0.001 0.000 0.324 120 F C 0.600 176.053 175.800 -0.579 0.000 1.116 120 F CA -1.234 56.163 58.000 -1.006 0.000 1.123 120 F CB 0.788 39.020 39.000 -1.279 0.000 1.238 120 F HN -0.215 nan 8.300 nan 0.000 0.536 121 D N 0.912 121.043 120.400 -0.449 0.000 2.338 121 D HA 0.236 4.876 4.640 -0.001 0.000 0.224 121 D C 0.817 176.991 176.300 -0.208 0.000 0.967 121 D CA 1.008 54.825 54.000 -0.305 0.000 0.896 121 D CB 0.525 41.198 40.800 -0.212 0.000 1.028 121 D HN 0.750 nan 8.370 nan 0.000 0.493 122 G N -0.133 108.384 108.800 -0.472 0.000 2.827 122 G HA2 0.633 4.593 3.960 -0.001 0.000 0.296 122 G HA3 0.633 4.593 3.960 -0.001 0.000 0.296 122 G C -1.493 173.021 174.900 -0.642 0.000 1.362 122 G CA -0.640 43.824 45.100 -1.061 0.000 0.809 122 G HN -0.019 nan 8.290 nan 0.000 0.522 123 I N 0.302 120.261 120.570 -1.019 0.000 2.465 123 I HA 0.440 4.609 4.170 -0.001 0.000 0.291 123 I C -0.921 175.083 176.117 -0.187 0.000 1.014 123 I CA -0.662 60.398 61.300 -0.401 0.000 1.093 123 I CB 2.366 40.217 38.000 -0.248 0.000 1.267 123 I HN 0.228 nan 8.210 nan 0.000 0.431 124 L N 5.606 126.736 121.223 -0.156 0.000 2.301 124 L HA 0.601 4.941 4.340 -0.001 0.000 0.278 124 L C 0.459 177.242 176.870 -0.144 0.000 1.022 124 L CA -0.333 54.337 54.840 -0.282 0.000 0.854 124 L CB 0.895 42.572 42.059 -0.636 0.000 1.226 124 L HN 0.766 nan 8.230 nan 0.000 0.429 125 G N 4.260 113.044 108.800 -0.026 0.000 2.491 125 G HA2 0.341 4.300 3.960 -0.001 0.000 0.242 125 G HA3 0.341 4.300 3.960 -0.001 0.000 0.242 125 G C 0.057 174.940 174.900 -0.027 0.000 1.266 125 G CA -0.340 44.781 45.100 0.034 0.000 0.844 125 G HN 0.724 nan 8.290 nan 0.000 0.571 126 L N 2.323 123.556 121.223 0.017 0.000 3.366 126 L HA 0.286 4.626 4.340 -0.001 0.000 0.304 126 L C 1.400 178.514 176.870 0.407 0.000 1.292 126 L CA -0.363 54.467 54.840 -0.016 0.000 1.012 126 L CB 0.394 42.156 42.059 -0.495 0.000 1.414 126 L HN 0.698 nan 8.230 nan 0.000 0.603 127 G N -0.815 108.202 108.800 0.361 0.000 2.574 127 G HA2 0.253 4.212 3.960 -0.001 0.000 0.248 127 G HA3 0.253 4.212 3.960 -0.001 0.000 0.248 127 G C -1.345 173.694 174.900 0.232 0.000 1.422 127 G CA -0.317 45.028 45.100 0.408 0.000 1.051 127 G HN 0.012 nan 8.290 nan 0.000 0.560 128 W N -0.625 120.700 121.300 0.042 0.000 2.436 128 W HA 0.480 5.140 4.660 -0.001 0.000 0.347 128 W C 1.535 178.070 176.519 0.028 0.000 1.136 128 W CA -0.733 56.642 57.345 0.050 0.000 1.286 128 W CB 1.332 30.716 29.460 -0.127 0.000 1.253 128 W HN 0.314 nan 8.180 nan 0.000 0.617 129 K N 0.689 121.251 120.400 0.269 0.000 2.089 129 K HA -0.231 4.089 4.320 -0.001 0.000 0.210 129 K C 0.945 177.610 176.600 0.109 0.000 1.048 129 K CA 1.921 58.295 56.287 0.145 0.000 0.926 129 K CB -0.290 32.291 32.500 0.135 0.000 0.714 129 K HN 0.529 nan 8.250 nan 0.000 0.448 130 D N 0.434 120.911 120.400 0.130 0.000 2.348 130 D HA -0.128 4.512 4.640 -0.001 0.000 0.216 130 D C 1.608 177.909 176.300 0.001 0.000 0.970 130 D CA 0.383 54.414 54.000 0.051 0.000 0.889 130 D CB 0.180 40.998 40.800 0.031 0.000 0.912 130 D HN 0.126 nan 8.370 nan 0.000 0.524 131 L N 0.444 121.663 121.223 -0.006 0.000 2.446 131 L HA 0.058 4.397 4.340 -0.001 0.000 0.219 131 L C 1.015 177.853 176.870 -0.053 0.000 1.116 131 L CA 0.267 55.044 54.840 -0.105 0.000 0.844 131 L CB -0.152 41.779 42.059 -0.213 0.000 0.970 131 L HN -0.164 nan 8.230 nan 0.000 0.457 132 S N -0.745 114.958 115.700 0.005 0.000 2.655 132 S HA 0.469 4.938 4.470 -0.001 0.000 0.265 132 S C 0.081 174.697 174.600 0.027 0.000 1.240 132 S CA -0.619 57.597 58.200 0.027 0.000 0.986 132 S CB 0.817 64.048 63.200 0.053 0.000 0.985 132 S HN 0.120 nan 8.310 nan 0.000 0.562 133 I N 0.609 121.223 120.570 0.074 0.000 2.433 133 I HA 0.548 4.717 4.170 -0.001 0.000 0.292 133 I C 0.942 177.165 176.117 0.175 0.000 1.001 133 I CA -0.245 61.123 61.300 0.113 0.000 1.119 133 I CB 1.352 39.424 38.000 0.119 0.000 1.289 133 I HN 1.099 nan 8.210 nan 0.000 0.438 134 G N 4.239 113.079 108.800 0.066 0.000 2.182 134 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.248 134 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.248 134 G C 0.272 175.070 174.900 -0.171 0.000 1.042 134 G CA 0.118 45.146 45.100 -0.121 0.000 0.775 134 G HN 1.109 nan 8.290 nan 0.000 0.501 135 S N -3.250 112.405 115.700 -0.074 0.000 3.995 135 S HA -0.042 4.427 4.470 -0.001 0.000 0.195 135 S C 0.323 174.861 174.600 -0.104 0.000 0.580 135 S CA 0.564 58.726 58.200 -0.062 0.000 1.355 135 S CB -0.919 62.251 63.200 -0.050 0.000 1.717 135 S HN 1.672 nan 8.310 nan 0.000 0.343 136 V N 3.636 123.499 119.914 -0.086 0.000 2.398 136 V HA 0.309 4.429 4.120 -0.001 0.000 0.286 136 V C 0.700 176.772 176.094 -0.037 0.000 1.026 136 V CA -0.929 61.296 62.300 -0.125 0.000 0.868 136 V CB 1.457 33.180 31.823 -0.166 0.000 0.982 136 V HN 0.753 nan 8.190 nan 0.000 0.443 137 D N 5.727 126.102 120.400 -0.042 0.000 2.443 137 D HA 0.169 4.809 4.640 -0.001 0.000 0.239 137 D C -2.234 174.097 176.300 0.052 0.000 1.136 137 D CA -0.647 53.346 54.000 -0.011 0.000 0.879 137 D CB 1.469 42.254 40.800 -0.024 0.000 1.195 137 D HN 0.301 nan 8.370 nan 0.000 0.443 138 P HA 0.001 nan 4.420 nan 0.000 0.270 138 P C 0.988 178.229 177.300 -0.099 0.000 1.221 138 P CA -0.047 62.999 63.100 -0.089 0.000 0.788 138 P CB 0.761 32.227 31.700 -0.390 0.000 0.904 139 I N 0.614 121.053 120.570 -0.218 0.000 2.286 139 I HA -0.178 3.991 4.170 -0.001 0.000 0.245 139 I C 2.052 178.013 176.117 -0.259 0.000 1.104 139 I CA 1.258 62.324 61.300 -0.390 0.000 1.397 139 I CB -0.333 37.316 38.000 -0.585 0.000 1.072 139 I HN 0.112 nan 8.210 nan 0.000 0.417 140 V N 0.353 120.129 119.914 -0.229 0.000 2.626 140 V HA -0.181 3.939 4.120 -0.001 0.000 0.252 140 V C 2.351 178.311 176.094 -0.223 0.000 1.067 140 V CA 1.128 63.346 62.300 -0.138 0.000 1.081 140 V CB -0.112 31.772 31.823 0.103 0.000 0.686 140 V HN 0.219 nan 8.190 nan 0.000 0.468 141 V N -0.466 119.192 119.914 -0.428 0.000 2.270 141 V HA -0.183 3.937 4.120 -0.001 0.000 0.245 141 V C 2.587 178.580 176.094 -0.169 0.000 1.043 141 V CA 1.796 63.871 62.300 -0.375 0.000 1.014 141 V CB -0.555 30.974 31.823 -0.489 0.000 0.645 141 V HN 0.511 nan 8.190 nan 0.000 0.447 142 E N 0.145 120.272 120.200 -0.122 0.000 2.038 142 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 142 E C 2.262 178.837 176.600 -0.041 0.000 1.000 142 E CA 1.379 57.754 56.400 -0.042 0.000 0.803 142 E CB -0.463 29.257 29.700 0.033 0.000 0.750 142 E HN 0.489 nan 8.360 nan 0.000 0.448 143 L N 0.744 121.929 121.223 -0.063 0.000 2.129 143 L HA -0.226 4.113 4.340 -0.001 0.000 0.212 143 L C 2.628 179.482 176.870 -0.026 0.000 1.087 143 L CA 1.156 55.969 54.840 -0.044 0.000 0.757 143 L CB -0.307 41.716 42.059 -0.059 0.000 0.896 143 L HN 0.043 nan 8.230 nan 0.000 0.434 144 K N -0.134 120.245 120.400 -0.035 0.000 2.067 144 K HA -0.042 4.278 4.320 -0.001 0.000 0.203 144 K C 1.686 178.280 176.600 -0.009 0.000 1.048 144 K CA 0.781 57.060 56.287 -0.014 0.000 0.954 144 K CB -0.184 32.308 32.500 -0.014 0.000 0.737 144 K HN 0.238 nan 8.250 nan 0.000 0.444 145 N N 1.724 120.412 118.700 -0.020 0.000 2.585 145 N HA -0.111 4.628 4.740 -0.001 0.000 0.188 145 N C 0.379 175.888 175.510 -0.002 0.000 1.102 145 N CA 0.761 53.806 53.050 -0.009 0.000 0.920 145 N CB 0.118 38.596 38.487 -0.015 0.000 0.963 145 N HN 0.350 nan 8.380 nan 0.000 0.447 146 Q N 0.074 119.873 119.800 -0.002 0.000 2.141 146 Q HA 0.219 4.558 4.340 -0.001 0.000 0.248 146 Q C -0.556 175.447 176.000 0.005 0.000 0.834 146 Q CA -0.366 55.439 55.803 0.003 0.000 1.096 146 Q CB 0.282 29.023 28.738 0.005 0.000 1.189 146 Q HN 0.187 nan 8.270 nan 0.000 0.471 147 N N 1.226 119.929 118.700 0.006 0.000 2.693 147 N HA -0.244 4.495 4.740 -0.001 0.000 0.250 147 N C 0.159 175.674 175.510 0.009 0.000 1.033 147 N CA 1.124 54.180 53.050 0.009 0.000 0.747 147 N CB -0.620 37.874 38.487 0.011 0.000 0.964 147 N HN 0.490 nan 8.380 nan 0.000 0.540 148 K N -0.139 120.265 120.400 0.006 0.000 2.323 148 K HA 0.188 4.508 4.320 -0.001 0.000 0.197 148 K C 1.270 177.875 176.600 0.009 0.000 1.043 148 K CA 0.681 56.972 56.287 0.006 0.000 0.997 148 K CB 0.470 32.970 32.500 0.000 0.000 0.807 148 K HN 0.483 nan 8.250 nan 0.000 0.497 149 I N -3.000 117.577 120.570 0.011 0.000 3.042 149 I HA 0.324 4.493 4.170 -0.001 0.000 0.310 149 I C 0.571 176.704 176.117 0.026 0.000 1.117 149 I CA -0.996 60.316 61.300 0.020 0.000 1.003 149 I CB 1.949 39.964 38.000 0.024 0.000 1.228 149 I HN -0.301 nan 8.210 nan 0.000 0.443 150 E N 1.893 122.113 120.200 0.033 0.000 2.014 150 E HA 0.055 4.405 4.350 -0.001 0.000 0.190 150 E C -0.161 176.466 176.600 0.044 0.000 0.980 150 E CA 1.229 57.650 56.400 0.035 0.000 0.807 150 E CB -0.038 29.683 29.700 0.035 0.000 0.770 150 E HN 0.638 nan 8.360 nan 0.000 0.451 151 N N 0.263 118.997 118.700 0.057 0.000 2.362 151 N HA 0.325 5.065 4.740 -0.001 0.000 0.298 151 N C -0.735 174.831 175.510 0.093 0.000 1.048 151 N CA -0.175 52.918 53.050 0.073 0.000 0.858 151 N CB 1.861 40.393 38.487 0.076 0.000 1.218 151 N HN -0.062 nan 8.380 nan 0.000 0.488 152 A N 2.259 125.144 122.820 0.108 0.000 3.051 152 A HA 0.324 4.643 4.320 -0.001 0.000 0.275 152 A C -0.180 177.572 177.584 0.278 0.000 1.900 152 A CA 0.091 52.212 52.037 0.140 0.000 1.496 152 A CB -1.374 17.687 19.000 0.101 0.000 1.013 152 A HN 0.576 nan 8.150 nan 0.000 0.611 153 L N -1.242 120.118 121.223 0.228 0.000 2.612 153 L HA 0.913 5.252 4.340 -0.001 0.000 0.256 153 L C -0.801 176.145 176.870 0.127 0.000 0.949 153 L CA -1.241 53.694 54.840 0.159 0.000 0.867 153 L CB 0.482 42.572 42.059 0.052 0.000 1.417 153 L HN 0.328 nan 8.230 nan 0.000 0.414 154 F N -1.384 118.571 119.950 0.008 0.000 2.661 154 F HA 1.014 5.540 4.527 -0.001 0.000 0.347 154 F C -0.131 175.601 175.800 -0.113 0.000 1.086 154 F CA -0.767 57.171 58.000 -0.104 0.000 1.016 154 F CB 1.894 40.752 39.000 -0.237 0.000 1.368 154 F HN 0.641 nan 8.300 nan 0.000 0.505 155 T N 0.539 115.107 114.554 0.023 0.000 2.889 155 T HA 0.557 4.906 4.350 -0.001 0.000 0.315 155 T C -2.040 172.537 174.700 -0.206 0.000 1.291 155 T CA -0.488 61.564 62.100 -0.080 0.000 1.028 155 T CB 1.259 70.140 68.868 0.022 0.000 1.235 155 T HN 0.466 nan 8.240 nan 0.000 0.491 156 F N 2.339 122.255 119.950 -0.057 0.000 2.507 156 F HA 0.597 5.123 4.527 -0.001 0.000 0.325 156 F C -0.734 175.043 175.800 -0.037 0.000 1.116 156 F CA -0.874 57.093 58.000 -0.056 0.000 0.930 156 F CB 1.609 40.596 39.000 -0.022 0.000 1.146 156 F HN 0.519 nan 8.300 nan 0.000 0.447 157 Y N 5.343 125.664 120.300 0.036 0.000 2.705 157 Y HA 0.477 5.026 4.550 -0.001 0.000 0.355 157 Y C -1.059 174.804 175.900 -0.060 0.000 1.039 157 Y CA -1.104 57.000 58.100 0.007 0.000 1.233 157 Y CB 0.285 38.539 38.460 -0.342 0.000 1.103 157 Y HN 0.395 nan 8.280 nan 0.000 0.624 158 L N 6.924 127.932 121.223 -0.359 0.000 2.514 158 L HA 0.140 4.479 4.340 -0.001 0.000 0.280 158 L C -1.832 174.784 176.870 -0.424 0.000 1.223 158 L CA -1.318 53.205 54.840 -0.528 0.000 0.864 158 L CB 0.245 42.019 42.059 -0.476 0.000 1.118 158 L HN 0.415 nan 8.230 nan 0.000 0.494 159 P HA 0.163 nan 4.420 nan 0.000 0.276 159 P C -0.913 176.155 177.300 -0.386 0.000 1.261 159 P CA -0.356 62.572 63.100 -0.287 0.000 0.800 159 P CB 1.510 33.106 31.700 -0.173 0.000 1.066 160 V N 1.817 121.350 119.914 -0.634 0.000 2.398 160 V HA 0.094 4.213 4.120 -0.001 0.000 0.282 160 V C 1.633 177.575 176.094 -0.254 0.000 1.014 160 V CA -0.368 61.676 62.300 -0.427 0.000 0.838 160 V CB -0.046 31.459 31.823 -0.529 0.000 1.018 160 V HN 0.821 nan 8.190 nan 0.000 0.432 161 H N 3.620 122.569 119.070 -0.201 0.000 1.481 161 H HA -0.288 4.268 4.556 -0.001 0.000 0.095 161 H C 0.530 175.787 175.328 -0.118 0.000 1.138 161 H CA 2.507 58.473 56.048 -0.137 0.000 1.892 161 H CB 0.311 30.007 29.762 -0.110 0.000 2.248 161 H HN 0.651 nan 8.280 nan 0.000 0.959 162 D N 0.320 120.504 120.400 -0.361 0.000 2.706 162 D HA 0.112 4.752 4.640 -0.001 0.000 0.236 162 D C 1.198 177.402 176.300 -0.160 0.000 1.231 162 D CA 0.245 54.039 54.000 -0.342 0.000 0.828 162 D CB 0.511 41.121 40.800 -0.315 0.000 1.015 162 D HN 0.352 nan 8.370 nan 0.000 0.484 163 K N -0.025 120.286 120.400 -0.149 0.000 2.494 163 K HA 0.013 4.333 4.320 -0.001 0.000 0.201 163 K C -0.375 176.250 176.600 0.042 0.000 1.338 163 K CA 0.248 56.501 56.287 -0.056 0.000 0.935 163 K CB 0.873 33.336 32.500 -0.060 0.000 1.514 163 K HN 0.289 nan 8.250 nan 0.000 0.490 164 H N -1.186 117.891 119.070 0.010 0.000 3.094 164 H HA 0.236 4.792 4.556 -0.001 0.000 0.346 164 H C -0.522 174.815 175.328 0.015 0.000 1.238 164 H CA -0.798 55.283 56.048 0.054 0.000 1.209 164 H CB 0.730 30.579 29.762 0.144 0.000 1.911 164 H HN 0.082 nan 8.280 nan 0.000 0.540 165 T N 0.002 114.656 114.554 0.166 0.000 2.715 165 T HA 0.653 5.003 4.350 -0.001 0.000 0.320 165 T C 0.768 175.515 174.700 0.077 0.000 1.046 165 T CA 0.029 62.138 62.100 0.015 0.000 0.983 165 T CB 0.766 69.581 68.868 -0.088 0.000 1.183 165 T HN 1.080 nan 8.240 nan 0.000 0.522 166 G N -1.175 107.503 108.800 -0.204 0.000 2.949 166 G HA2 0.677 4.636 3.960 -0.001 0.000 0.285 166 G HA3 0.677 4.636 3.960 -0.001 0.000 0.285 166 G C -1.900 172.668 174.900 -0.553 0.000 1.395 166 G CA -1.125 43.876 45.100 -0.166 0.000 0.901 166 G HN 0.598 nan 8.290 nan 0.000 0.519 167 F N -1.198 118.779 119.950 0.044 0.000 2.601 167 F HA 0.497 5.023 4.527 -0.001 0.000 0.309 167 F C -0.589 175.164 175.800 -0.080 0.000 1.089 167 F CA -0.747 57.252 58.000 -0.001 0.000 0.940 167 F CB 2.606 41.611 39.000 0.009 0.000 1.273 167 F HN 0.374 nan 8.300 nan 0.000 0.450 168 L N 2.775 124.065 121.223 0.113 0.000 2.371 168 L HA 0.529 4.869 4.340 -0.001 0.000 0.262 168 L C -0.425 176.423 176.870 -0.036 0.000 1.054 168 L CA 0.004 54.737 54.840 -0.178 0.000 0.924 168 L CB 0.178 42.105 42.059 -0.220 0.000 1.295 168 L HN 0.541 nan 8.230 nan 0.000 0.441 169 T N 5.482 120.058 114.554 0.037 0.000 2.851 169 T HA 0.508 4.857 4.350 -0.001 0.000 0.298 169 T C 0.299 175.054 174.700 0.091 0.000 0.977 169 T CA 0.211 62.395 62.100 0.140 0.000 1.126 169 T CB 0.484 69.530 68.868 0.296 0.000 0.916 169 T HN 0.416 nan 8.240 nan 0.000 0.529 170 I N 1.436 122.056 120.570 0.084 0.000 2.693 170 I HA 0.567 4.736 4.170 -0.001 0.000 0.303 170 I C 1.373 177.542 176.117 0.087 0.000 1.025 170 I CA -0.566 60.786 61.300 0.086 0.000 1.086 170 I CB 1.743 39.764 38.000 0.034 0.000 1.268 170 I HN 0.830 nan 8.210 nan 0.000 0.440 171 G N 3.719 112.576 108.800 0.095 0.000 2.579 171 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.222 171 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.222 171 G C 0.319 175.270 174.900 0.085 0.000 1.201 171 G CA -0.071 45.076 45.100 0.079 0.000 0.710 171 G HN 1.205 nan 8.290 nan 0.000 0.516 172 G N -0.859 108.000 108.800 0.098 0.000 2.692 172 G HA2 0.648 4.607 3.960 -0.001 0.000 0.291 172 G HA3 0.648 4.607 3.960 -0.001 0.000 0.291 172 G C -0.809 174.184 174.900 0.155 0.000 1.423 172 G CA -0.508 44.657 45.100 0.108 0.000 0.843 172 G HN 0.714 nan 8.290 nan 0.000 0.486 173 I N 0.466 121.139 120.570 0.172 0.000 2.474 173 I HA 0.279 4.449 4.170 -0.001 0.000 0.287 173 I C -0.000 176.238 176.117 0.202 0.000 1.048 173 I CA -0.023 61.431 61.300 0.256 0.000 1.383 173 I CB 1.326 39.482 38.000 0.261 0.000 1.412 173 I HN 0.369 nan 8.210 nan 0.000 0.531 174 E N 4.975 125.313 120.200 0.230 0.000 2.218 174 E HA 0.190 4.539 4.350 -0.001 0.000 0.263 174 E C -0.109 176.401 176.600 -0.150 0.000 0.879 174 E CA -0.427 55.951 56.400 -0.037 0.000 0.762 174 E CB 1.793 31.336 29.700 -0.262 0.000 1.166 174 E HN 0.534 nan 8.360 nan 0.000 0.415 175 E N 2.293 122.350 120.200 -0.237 0.000 2.204 175 E HA -0.222 4.128 4.350 -0.001 0.000 0.195 175 E C 1.830 178.052 176.600 -0.631 0.000 0.990 175 E CA 0.732 56.819 56.400 -0.522 0.000 0.821 175 E CB -0.012 29.428 29.700 -0.434 0.000 0.750 175 E HN 0.433 nan 8.360 nan 0.000 0.477 176 R N 0.511 120.631 120.500 -0.634 0.000 2.170 176 R HA -0.163 4.177 4.340 -0.001 0.000 0.242 176 R C 1.441 177.326 176.300 -0.692 0.000 1.145 176 R CA 1.420 57.117 56.100 -0.672 0.000 0.984 176 R CB -0.472 29.346 30.300 -0.804 0.000 0.869 176 R HN 0.123 nan 8.270 nan 0.000 0.455 177 F N 0.360 119.967 119.950 -0.572 0.000 2.473 177 F HA 0.151 4.678 4.527 -0.001 0.000 0.294 177 F C 0.933 176.397 175.800 -0.560 0.000 1.103 177 F CA -0.558 56.966 58.000 -0.793 0.000 1.442 177 F CB -0.379 38.173 39.000 -0.747 0.000 1.097 177 F HN 0.033 nan 8.300 nan 0.000 0.547 178 Y N -1.495 118.508 120.300 -0.494 0.000 2.662 178 Y HA 0.722 5.272 4.550 -0.001 0.000 0.335 178 Y C -0.576 175.234 175.900 -0.150 0.000 1.066 178 Y CA -2.418 55.506 58.100 -0.293 0.000 1.116 178 Y CB 0.548 38.791 38.460 -0.361 0.000 1.308 178 Y HN -0.102 nan 8.280 nan 0.000 0.502 179 E N 0.515 120.764 120.200 0.081 0.000 2.312 179 E HA 0.540 4.889 4.350 -0.001 0.000 0.267 179 E C -0.047 176.638 176.600 0.141 0.000 0.894 179 E CA -0.353 56.056 56.400 0.015 0.000 0.773 179 E CB 1.858 31.581 29.700 0.038 0.000 1.241 179 E HN 1.274 nan 8.360 nan 0.000 0.432 180 G N 2.929 111.773 108.800 0.074 0.000 2.752 180 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.234 180 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.234 180 G C -2.506 172.517 174.900 0.204 0.000 1.367 180 G CA -0.301 44.871 45.100 0.119 0.000 0.879 180 G HN 0.540 nan 8.290 nan 0.000 0.563 181 P HA 0.589 nan 4.420 nan 0.000 0.284 181 P C 0.038 177.442 177.300 0.173 0.000 1.258 181 P CA -0.654 62.569 63.100 0.204 0.000 0.824 181 P CB 1.180 32.960 31.700 0.133 0.000 1.038 182 L N 1.111 122.404 121.223 0.118 0.000 2.439 182 L HA 0.411 4.751 4.340 -0.001 0.000 0.261 182 L C 0.512 177.350 176.870 -0.053 0.000 1.153 182 L CA 0.157 54.943 54.840 -0.091 0.000 0.808 182 L CB 0.780 42.711 42.059 -0.214 0.000 1.126 182 L HN 0.426 nan 8.230 nan 0.000 0.460 183 T N 0.545 114.984 114.554 -0.190 0.000 3.011 183 T HA 0.401 4.750 4.350 -0.001 0.000 0.303 183 T C -1.131 173.433 174.700 -0.227 0.000 0.997 183 T CA -0.540 61.528 62.100 -0.053 0.000 1.007 183 T CB 0.713 69.641 68.868 0.101 0.000 1.017 183 T HN 0.102 nan 8.240 nan 0.000 0.443 184 Y N 1.740 122.050 120.300 0.017 0.000 2.323 184 Y HA 0.529 5.078 4.550 -0.001 0.000 0.331 184 Y C 0.831 176.738 175.900 0.012 0.000 1.092 184 Y CA -0.794 57.299 58.100 -0.011 0.000 1.150 184 Y CB 1.015 39.472 38.460 -0.004 0.000 1.200 184 Y HN 0.409 nan 8.280 nan 0.000 0.472 185 E N 2.842 123.102 120.200 0.101 0.000 2.210 185 E HA 0.280 4.630 4.350 -0.001 0.000 0.266 185 E C -0.855 175.791 176.600 0.078 0.000 0.883 185 E CA -1.019 55.422 56.400 0.070 0.000 0.761 185 E CB 2.004 31.708 29.700 0.007 0.000 1.156 185 E HN 0.437 nan 8.360 nan 0.000 0.412 186 K N 2.174 122.610 120.400 0.061 0.000 2.270 186 K HA 0.316 4.635 4.320 -0.001 0.000 0.276 186 K C 0.416 177.019 176.600 0.005 0.000 1.023 186 K CA -0.457 55.858 56.287 0.047 0.000 0.955 186 K CB 0.826 33.334 32.500 0.014 0.000 0.975 186 K HN 0.408 nan 8.250 nan 0.000 0.471 187 L N 3.148 124.371 121.223 -0.001 0.000 2.456 187 L HA 0.013 4.352 4.340 -0.001 0.000 0.272 187 L C 1.790 178.570 176.870 -0.151 0.000 1.189 187 L CA -0.002 54.793 54.840 -0.075 0.000 0.846 187 L CB 0.173 42.128 42.059 -0.173 0.000 1.111 187 L HN 0.708 nan 8.230 nan 0.000 0.475 188 N N 1.062 119.651 118.700 -0.185 0.000 2.398 188 N HA -0.009 4.731 4.740 -0.001 0.000 0.188 188 N C -0.102 175.003 175.510 -0.675 0.000 1.122 188 N CA 0.103 52.944 53.050 -0.349 0.000 0.866 188 N CB 0.396 38.705 38.487 -0.295 0.000 0.970 188 N HN 0.588 nan 8.380 nan 0.000 0.462 189 H N -0.069 118.902 119.070 -0.165 0.000 3.068 189 H HA 0.163 4.718 4.556 -0.001 0.000 0.342 189 H C -1.399 173.668 175.328 -0.435 0.000 1.284 189 H CA -0.634 55.286 56.048 -0.214 0.000 1.181 189 H CB 1.470 31.161 29.762 -0.120 0.000 1.898 189 H HN 0.078 nan 8.280 nan 0.000 0.540 190 D N 2.540 122.686 120.400 -0.424 0.000 2.767 190 D HA 0.116 4.755 4.640 -0.001 0.000 0.241 190 D C 0.661 176.605 176.300 -0.594 0.000 1.187 190 D CA 0.138 53.483 54.000 -1.091 0.000 0.999 190 D CB 1.057 41.243 40.800 -1.024 0.000 1.042 190 D HN 0.209 nan 8.370 nan 0.000 0.510 191 L N 0.251 121.236 121.223 -0.397 0.000 3.794 191 L HA 0.313 4.652 4.340 -0.001 0.000 0.185 191 L C -0.648 176.171 176.870 -0.085 0.000 1.179 191 L CA 0.394 55.159 54.840 -0.125 0.000 0.903 191 L CB -0.053 41.992 42.059 -0.025 0.000 1.582 191 L HN -0.065 nan 8.230 nan 0.000 0.677 192 Y N -1.497 118.817 120.300 0.025 0.000 2.392 192 Y HA 0.251 4.801 4.550 -0.001 0.000 0.323 192 Y C -0.755 175.188 175.900 0.071 0.000 1.291 192 Y CA -0.230 57.947 58.100 0.130 0.000 1.345 192 Y CB 0.325 38.862 38.460 0.128 0.000 1.320 192 Y HN 0.139 nan 8.280 nan 0.000 0.518 193 W N 2.978 124.539 121.300 0.435 0.000 1.606 193 W HA 0.229 4.889 4.660 -0.001 0.000 0.455 193 W C -0.336 176.291 176.519 0.180 0.000 0.711 193 W CA -0.387 57.168 57.345 0.350 0.000 1.876 193 W CB -0.430 29.319 29.460 0.480 0.000 1.776 193 W HN 0.285 nan 8.180 nan 0.000 0.229 194 Q N 2.633 122.557 119.800 0.207 0.000 2.271 194 Q HA 0.694 5.034 4.340 -0.001 0.000 0.258 194 Q C -0.090 175.921 176.000 0.018 0.000 0.936 194 Q CA -0.722 55.133 55.803 0.086 0.000 0.909 194 Q CB 1.797 30.580 28.738 0.075 0.000 1.253 194 Q HN 0.500 nan 8.270 nan 0.000 0.440 195 I N -1.561 118.994 120.570 -0.025 0.000 3.206 195 I HA 0.651 4.821 4.170 -0.001 0.000 0.313 195 I C -0.759 175.324 176.117 -0.056 0.000 1.103 195 I CA -1.198 60.074 61.300 -0.046 0.000 0.985 195 I CB 2.561 40.526 38.000 -0.058 0.000 1.240 195 I HN 0.425 nan 8.210 nan 0.000 0.464 196 T N 3.687 118.216 114.554 -0.043 0.000 2.786 196 T HA 0.748 5.097 4.350 -0.001 0.000 0.283 196 T C -0.425 174.273 174.700 -0.004 0.000 0.992 196 T CA -0.389 61.694 62.100 -0.029 0.000 0.954 196 T CB 1.026 69.874 68.868 -0.032 0.000 0.934 196 T HN 0.373 nan 8.240 nan 0.000 0.440 197 L N 1.824 123.049 121.223 0.003 0.000 2.415 197 L HA 0.533 4.873 4.340 -0.001 0.000 0.256 197 L C -0.910 175.965 176.870 0.010 0.000 1.010 197 L CA -1.322 53.547 54.840 0.048 0.000 0.826 197 L CB 2.299 44.439 42.059 0.136 0.000 1.405 197 L HN 0.422 nan 8.230 nan 0.000 0.410 198 D N 1.647 122.049 120.400 0.003 0.000 2.277 198 D HA 0.437 5.076 4.640 -0.001 0.000 0.249 198 D C -0.216 175.987 176.300 -0.162 0.000 1.134 198 D CA 0.072 54.040 54.000 -0.053 0.000 0.863 198 D CB 2.015 42.800 40.800 -0.025 0.000 1.143 198 D HN 0.549 nan 8.370 nan 0.000 0.458 199 A N 3.363 126.018 122.820 -0.276 0.000 2.260 199 A HA 0.331 4.650 4.320 -0.001 0.000 0.308 199 A C -0.573 176.903 177.584 -0.180 0.000 1.254 199 A CA -0.395 51.297 52.037 -0.575 0.000 0.874 199 A CB 0.180 18.613 19.000 -0.945 0.000 1.153 199 A HN 0.743 nan 8.150 nan 0.000 0.527 200 H N 2.657 121.520 119.070 -0.346 0.000 3.013 200 H HA 0.490 5.046 4.556 -0.001 0.000 0.326 200 H C -0.622 174.632 175.328 -0.124 0.000 0.973 200 H CA -0.803 55.169 56.048 -0.127 0.000 1.369 200 H CB 1.420 31.113 29.762 -0.115 0.000 1.598 200 H HN 0.347 nan 8.280 nan 0.000 0.518 201 V N 3.610 123.667 119.914 0.239 0.000 2.906 201 V HA 0.198 4.317 4.120 -0.001 0.000 0.221 201 V C 1.740 177.824 176.094 -0.016 0.000 1.147 201 V CA 1.134 63.398 62.300 -0.060 0.000 1.235 201 V CB -0.015 31.688 31.823 -0.200 0.000 1.000 201 V HN 0.833 nan 8.190 nan 0.000 0.510 202 G N -0.286 108.503 108.800 -0.018 0.000 2.568 202 G HA2 0.003 3.962 3.960 -0.001 0.000 0.212 202 G HA3 0.003 3.962 3.960 -0.001 0.000 0.212 202 G C 0.780 175.753 174.900 0.123 0.000 1.821 202 G CA 0.385 45.484 45.100 -0.002 0.000 0.904 202 G HN 0.430 nan 8.290 nan 0.000 0.566 203 N N -0.066 118.633 118.700 -0.001 0.000 2.184 203 N HA 0.175 4.914 4.740 -0.001 0.000 0.206 203 N C -0.223 175.199 175.510 -0.148 0.000 1.151 203 N CA -0.105 52.917 53.050 -0.046 0.000 0.878 203 N CB 1.231 39.687 38.487 -0.051 0.000 1.014 203 N HN 0.174 nan 8.380 nan 0.000 0.512 204 I N 1.114 121.589 120.570 -0.159 0.000 2.529 204 I HA 0.081 4.250 4.170 -0.001 0.000 0.284 204 I C 0.273 176.323 176.117 -0.112 0.000 1.082 204 I CA 0.488 61.649 61.300 -0.231 0.000 1.406 204 I CB 0.971 38.631 38.000 -0.565 0.000 1.405 204 I HN -0.200 nan 8.210 nan 0.000 0.548 205 S N 5.845 121.519 115.700 -0.042 0.000 2.543 205 S HA 0.627 5.096 4.470 -0.001 0.000 0.271 205 S C -1.415 173.248 174.600 0.105 0.000 1.148 205 S CA -0.495 57.708 58.200 0.006 0.000 0.914 205 S CB 1.750 64.810 63.200 -0.234 0.000 1.096 205 S HN 0.371 nan 8.310 nan 0.000 0.471 206 L N 2.976 124.282 121.223 0.137 0.000 2.372 206 L HA 0.516 4.855 4.340 -0.001 0.000 0.273 206 L C -0.467 176.416 176.870 0.021 0.000 0.989 206 L CA -0.163 54.750 54.840 0.121 0.000 0.841 206 L CB 1.149 43.347 42.059 0.231 0.000 1.225 206 L HN 0.684 nan 8.230 nan 0.000 0.414 207 E N 3.811 124.021 120.200 0.017 0.000 2.331 207 E HA 0.249 4.598 4.350 -0.001 0.000 0.272 207 E C -0.144 176.459 176.600 0.006 0.000 1.036 207 E CA -0.532 55.867 56.400 -0.002 0.000 0.864 207 E CB 0.541 30.239 29.700 -0.003 0.000 1.035 207 E HN 0.248 nan 8.360 nan 0.000 0.408 208 K N -0.277 120.120 120.400 -0.004 0.000 3.077 208 K HA -0.213 4.107 4.320 -0.001 0.000 0.264 208 K C -0.682 175.923 176.600 0.008 0.000 1.008 208 K CA 0.742 57.029 56.287 -0.000 0.000 0.740 208 K CB -2.151 30.351 32.500 0.004 0.000 1.273 208 K HN 0.583 nan 8.250 nan 0.000 0.477 209 A N 0.584 123.403 122.820 -0.002 0.000 2.407 209 A HA 0.431 4.751 4.320 -0.001 0.000 0.248 209 A C 0.421 178.013 177.584 0.013 0.000 1.082 209 A CA -0.180 51.874 52.037 0.028 0.000 0.785 209 A CB 0.347 19.340 19.000 -0.012 0.000 1.020 209 A HN 0.385 nan 8.150 nan 0.000 0.489 210 N N 0.136 118.856 118.700 0.034 0.000 2.470 210 N HA 0.320 5.059 4.740 -0.001 0.000 0.268 210 N C -1.252 174.233 175.510 -0.042 0.000 1.136 210 N CA 0.049 53.088 53.050 -0.018 0.000 0.961 210 N CB 0.295 38.758 38.487 -0.039 0.000 1.067 210 N HN 0.502 nan 8.380 nan 0.000 0.468 211 C N 5.134 124.378 119.300 -0.093 0.000 2.356 211 C HA 0.446 4.906 4.460 -0.001 0.000 0.324 211 C C 0.185 175.070 174.990 -0.175 0.000 1.167 211 C CA -1.006 57.915 59.018 -0.161 0.000 1.420 211 C CB -0.849 26.738 27.740 -0.255 0.000 2.036 211 C HN 0.636 nan 8.230 nan 0.000 0.435 212 I N 3.660 124.116 120.570 -0.190 0.000 2.301 212 I HA 0.195 4.364 4.170 -0.001 0.000 0.292 212 I C -0.034 176.045 176.117 -0.064 0.000 1.046 212 I CA -0.039 61.196 61.300 -0.108 0.000 1.282 212 I CB 0.848 38.721 38.000 -0.212 0.000 1.409 212 I HN 0.345 nan 8.210 nan 0.000 0.484 213 V N 5.499 125.445 119.914 0.053 0.000 2.405 213 V HA 0.140 4.259 4.120 -0.001 0.000 0.264 213 V C -0.123 176.124 176.094 0.256 0.000 1.048 213 V CA -0.008 62.349 62.300 0.096 0.000 0.966 213 V CB 0.695 32.605 31.823 0.146 0.000 1.015 213 V HN 0.627 nan 8.190 nan 0.000 0.477 214 D N 3.215 123.708 120.400 0.154 0.000 2.473 214 D HA 0.248 4.887 4.640 -0.001 0.000 0.253 214 D C 1.062 177.407 176.300 0.074 0.000 1.233 214 D CA -0.166 53.926 54.000 0.153 0.000 0.908 214 D CB 1.980 42.866 40.800 0.143 0.000 1.170 214 D HN 0.469 nan 8.370 nan 0.000 0.558 215 S N 1.365 117.062 115.700 -0.005 0.000 2.507 215 S HA 0.005 4.474 4.470 -0.001 0.000 0.235 215 S C 1.787 176.288 174.600 -0.165 0.000 0.988 215 S CA 0.537 58.674 58.200 -0.105 0.000 0.944 215 S CB 0.091 63.050 63.200 -0.403 0.000 0.762 215 S HN 0.417 nan 8.310 nan 0.000 0.526 216 G N 0.440 109.187 108.800 -0.087 0.000 2.985 216 G HA2 0.262 4.221 3.960 -0.001 0.000 0.209 216 G HA3 0.262 4.221 3.960 -0.001 0.000 0.209 216 G C 0.078 174.961 174.900 -0.028 0.000 1.165 216 G CA -0.029 45.013 45.100 -0.098 0.000 0.776 216 G HN 0.467 nan 8.290 nan 0.000 0.541 217 T N 0.299 114.862 114.554 0.014 0.000 2.779 217 T HA 0.340 4.689 4.350 -0.001 0.000 0.280 217 T C 1.478 176.209 174.700 0.051 0.000 0.987 217 T CA 0.031 62.162 62.100 0.053 0.000 0.966 217 T CB 1.712 70.627 68.868 0.079 0.000 0.933 217 T HN 0.169 nan 8.240 nan 0.000 0.442 218 S N 1.858 117.595 115.700 0.062 0.000 2.481 218 S HA 0.278 4.747 4.470 -0.001 0.000 0.231 218 S C 0.974 175.629 174.600 0.092 0.000 0.996 218 S CA 0.073 58.317 58.200 0.073 0.000 0.942 218 S CB 0.064 63.312 63.200 0.079 0.000 0.768 218 S HN 0.802 nan 8.310 nan 0.000 0.520 219 A N 0.852 123.728 122.820 0.094 0.000 2.464 219 A HA 0.765 5.085 4.320 -0.001 0.000 0.268 219 A C -0.653 176.972 177.584 0.069 0.000 1.244 219 A CA -0.851 51.246 52.037 0.101 0.000 0.871 219 A CB 0.631 19.702 19.000 0.117 0.000 1.400 219 A HN 0.261 nan 8.150 nan 0.000 0.455 220 I N 1.737 122.335 120.570 0.048 0.000 2.307 220 I HA 0.277 4.447 4.170 -0.001 0.000 0.289 220 I C 0.189 176.289 176.117 -0.029 0.000 1.021 220 I CA 0.218 61.496 61.300 -0.037 0.000 1.224 220 I CB 0.269 38.163 38.000 -0.176 0.000 1.376 220 I HN 0.498 nan 8.210 nan 0.000 0.470 221 T N 5.863 120.397 114.554 -0.033 0.000 2.897 221 T HA 0.536 4.885 4.350 -0.001 0.000 0.294 221 T C 0.009 174.585 174.700 -0.207 0.000 1.004 221 T CA -0.146 61.926 62.100 -0.045 0.000 1.106 221 T CB 1.469 70.343 68.868 0.010 0.000 0.949 221 T HN 0.294 nan 8.240 nan 0.000 0.520 222 V N 6.064 125.824 119.914 -0.258 0.000 2.808 222 V HA 0.407 4.526 4.120 -0.001 0.000 0.308 222 V C -2.286 173.590 176.094 -0.362 0.000 1.099 222 V CA -2.046 59.901 62.300 -0.589 0.000 0.920 222 V CB 2.540 34.220 31.823 -0.239 0.000 1.014 222 V HN 0.719 nan 8.190 nan 0.000 0.425 223 P HA 0.079 nan 4.420 nan 0.000 0.266 223 P C 0.857 178.163 177.300 0.010 0.000 1.195 223 P CA 0.292 63.314 63.100 -0.129 0.000 0.768 223 P CB 0.743 32.390 31.700 -0.088 0.000 0.838 224 T N 1.643 116.222 114.554 0.041 0.000 2.592 224 T HA -0.263 4.086 4.350 -0.001 0.000 0.267 224 T C 1.420 176.163 174.700 0.072 0.000 1.060 224 T CA 2.446 64.582 62.100 0.059 0.000 1.167 224 T CB -0.975 67.927 68.868 0.058 0.000 0.863 224 T HN 0.592 nan 8.240 nan 0.000 0.431 225 D N 0.035 120.483 120.400 0.079 0.000 2.116 225 D HA -0.149 4.491 4.640 -0.001 0.000 0.193 225 D C 1.823 178.169 176.300 0.076 0.000 0.998 225 D CA 1.109 55.150 54.000 0.068 0.000 0.836 225 D CB -0.416 40.428 40.800 0.075 0.000 0.951 225 D HN 0.366 nan 8.370 nan 0.000 0.449 226 F N 0.228 120.171 119.950 -0.011 0.000 2.102 226 F HA -0.114 4.413 4.527 -0.001 0.000 0.298 226 F C 2.038 177.821 175.800 -0.028 0.000 1.105 226 F CA 1.155 59.155 58.000 0.000 0.000 1.239 226 F CB -0.594 38.420 39.000 0.023 0.000 0.991 226 F HN 0.108 nan 8.300 nan 0.000 0.474 227 L N 1.126 122.477 121.223 0.214 0.000 1.989 227 L HA -0.271 4.069 4.340 -0.001 0.000 0.211 227 L C 1.978 178.809 176.870 -0.066 0.000 1.071 227 L CA 2.118 57.002 54.840 0.073 0.000 0.749 227 L CB -1.336 40.733 42.059 0.016 0.000 0.890 227 L HN 0.087 nan 8.230 nan 0.000 0.431 228 N N 0.140 118.810 118.700 -0.049 0.000 2.069 228 N HA -0.204 4.535 4.740 -0.001 0.000 0.191 228 N C 1.750 177.199 175.510 -0.101 0.000 1.031 228 N CA 1.812 54.824 53.050 -0.064 0.000 0.852 228 N CB -0.336 38.136 38.487 -0.026 0.000 1.018 228 N HN 0.409 nan 8.380 nan 0.000 0.423 229 K N 0.174 120.492 120.400 -0.136 0.000 2.147 229 K HA -0.028 4.291 4.320 -0.001 0.000 0.205 229 K C 1.963 178.428 176.600 -0.225 0.000 1.049 229 K CA 0.751 56.930 56.287 -0.180 0.000 0.936 229 K CB -0.118 32.243 32.500 -0.231 0.000 0.722 229 K HN 0.237 nan 8.250 nan 0.000 0.446 230 M N 0.682 120.115 119.600 -0.278 0.000 2.319 230 M HA -0.069 4.410 4.480 -0.001 0.000 0.265 230 M C 0.963 177.168 176.300 -0.159 0.000 1.068 230 M CA 1.355 56.497 55.300 -0.264 0.000 1.118 230 M CB 0.274 32.724 32.600 -0.251 0.000 1.395 230 M HN 0.068 nan 8.290 nan 0.000 0.435 231 L N -0.069 121.073 121.223 -0.134 0.000 2.688 231 L HA 0.065 4.405 4.340 -0.001 0.000 0.234 231 L C 1.607 178.434 176.870 -0.071 0.000 1.192 231 L CA -0.355 54.425 54.840 -0.099 0.000 0.984 231 L CB -0.377 41.609 42.059 -0.122 0.000 1.232 231 L HN 0.378 nan 8.230 nan 0.000 0.465 232 Q N 0.828 120.580 119.800 -0.080 0.000 1.596 232 Q HA -0.197 4.143 4.340 -0.001 0.000 0.476 232 Q C 1.253 177.226 176.000 -0.045 0.000 0.959 232 Q CA 1.486 57.251 55.803 -0.063 0.000 0.901 232 Q CB -0.124 28.570 28.738 -0.074 0.000 0.932 232 Q HN 0.451 nan 8.270 nan 0.000 0.389 233 N N 0.107 118.780 118.700 -0.044 0.000 2.485 233 N HA 0.046 4.786 4.740 -0.001 0.000 0.199 233 N C -0.465 175.031 175.510 -0.024 0.000 1.236 233 N CA -0.407 52.624 53.050 -0.031 0.000 0.852 233 N CB 0.058 38.526 38.487 -0.031 0.000 1.018 233 N HN 0.084 nan 8.380 nan 0.000 0.457 234 L N -0.054 121.154 121.223 -0.025 0.000 2.399 234 L HA 0.233 4.572 4.340 -0.001 0.000 0.265 234 L C 0.018 176.884 176.870 -0.006 0.000 1.089 234 L CA -0.598 54.235 54.840 -0.011 0.000 0.802 234 L CB 1.035 43.090 42.059 -0.007 0.000 1.180 234 L HN 0.061 nan 8.230 nan 0.000 0.454 235 D N 1.917 122.318 120.400 0.001 0.000 2.973 235 D HA 0.241 4.880 4.640 -0.001 0.000 0.263 235 D C -0.432 175.870 176.300 0.003 0.000 1.266 235 D CA 0.118 54.117 54.000 -0.002 0.000 0.975 235 D CB 0.935 41.733 40.800 -0.003 0.000 1.032 235 D HN 0.014 nan 8.370 nan 0.000 0.510 236 V N 0.955 120.874 119.914 0.009 0.000 2.732 236 V HA 0.465 4.585 4.120 -0.001 0.000 0.310 236 V C 0.471 176.574 176.094 0.014 0.000 1.053 236 V CA -0.791 61.523 62.300 0.023 0.000 0.957 236 V CB 2.584 34.438 31.823 0.051 0.000 1.018 236 V HN 0.148 nan 8.190 nan 0.000 0.452 237 I N 3.372 123.941 120.570 -0.002 0.000 2.382 237 I HA 0.399 4.568 4.170 -0.001 0.000 0.286 237 I C -0.063 176.039 176.117 -0.026 0.000 1.002 237 I CA -0.385 60.895 61.300 -0.033 0.000 1.135 237 I CB 1.365 39.310 38.000 -0.091 0.000 1.288 237 I HN 0.513 nan 8.210 nan 0.000 0.448 238 K N 6.687 127.109 120.400 0.036 0.000 2.234 238 K HA 0.431 4.750 4.320 -0.001 0.000 0.277 238 K C -0.886 175.680 176.600 -0.058 0.000 1.038 238 K CA -0.515 55.806 56.287 0.056 0.000 0.888 238 K CB 1.380 34.011 32.500 0.219 0.000 1.091 238 K HN 0.354 nan 8.250 nan 0.000 0.467 239 V N 6.991 126.837 119.914 -0.113 0.000 2.521 239 V HA 0.090 4.209 4.120 -0.001 0.000 0.286 239 V C -2.081 173.986 176.094 -0.044 0.000 1.034 239 V CA -1.617 60.656 62.300 -0.045 0.000 1.045 239 V CB 0.698 32.564 31.823 0.072 0.000 0.974 239 V HN 0.799 nan 8.190 nan 0.000 0.480 240 P HA 0.026 nan 4.420 nan 0.000 0.256 240 P C -0.008 177.200 177.300 -0.153 0.000 1.173 240 P CA 0.491 63.425 63.100 -0.275 0.000 0.768 240 P CB -0.175 31.339 31.700 -0.310 0.000 0.758 241 F N -0.310 119.667 119.950 0.045 0.000 2.794 241 F HA -0.222 4.305 4.527 -0.001 0.000 0.335 241 F C 0.159 175.979 175.800 0.034 0.000 0.653 241 F CA 0.416 58.441 58.000 0.042 0.000 1.266 241 F CB -2.037 36.984 39.000 0.034 0.000 1.666 241 F HN 0.256 nan 8.300 nan 0.000 0.314 242 L N 2.210 123.518 121.223 0.141 0.000 2.346 242 L HA 0.442 4.782 4.340 -0.001 0.000 0.276 242 L C -1.744 175.097 176.870 -0.048 0.000 1.006 242 L CA -1.673 53.215 54.840 0.080 0.000 0.817 242 L CB 2.106 44.232 42.059 0.111 0.000 1.272 242 L HN -0.355 nan 8.230 nan 0.000 0.421 243 P HA 0.033 nan 4.420 nan 0.000 0.226 243 P C -0.689 176.390 177.300 -0.368 0.000 1.758 243 P CA 0.060 63.061 63.100 -0.166 0.000 0.896 243 P CB -0.388 31.360 31.700 0.080 0.000 1.784 244 F N 2.338 121.852 119.950 -0.726 0.000 2.366 244 F HA 0.374 4.901 4.527 -0.001 0.000 0.366 244 F C -1.244 174.191 175.800 -0.609 0.000 1.096 244 F CA -2.422 55.285 58.000 -0.490 0.000 1.060 244 F CB 0.588 39.457 39.000 -0.218 0.000 1.282 244 F HN -0.126 nan 8.300 nan 0.000 0.450 245 Y N 5.219 125.550 120.300 0.052 0.000 2.417 245 Y HA 0.516 5.065 4.550 -0.001 0.000 0.336 245 Y C -0.164 175.631 175.900 -0.175 0.000 0.961 245 Y CA -1.249 56.805 58.100 -0.077 0.000 1.215 245 Y CB 0.937 39.422 38.460 0.041 0.000 1.120 245 Y HN 0.191 nan 8.280 nan 0.000 0.499 246 V N 3.041 122.797 119.914 -0.262 0.000 2.509 246 V HA 0.639 4.758 4.120 -0.001 0.000 0.284 246 V C 0.200 176.246 176.094 -0.081 0.000 1.047 246 V CA -0.317 61.835 62.300 -0.246 0.000 0.952 246 V CB 1.637 33.213 31.823 -0.413 0.000 0.988 246 V HN 0.823 nan 8.190 nan 0.000 0.469 247 T N 3.904 118.435 114.554 -0.039 0.000 2.868 247 T HA 0.502 4.851 4.350 -0.001 0.000 0.306 247 T C -1.405 173.279 174.700 -0.027 0.000 1.224 247 T CA -0.559 61.533 62.100 -0.013 0.000 1.012 247 T CB 1.419 70.306 68.868 0.032 0.000 1.221 247 T HN 0.423 nan 8.240 nan 0.000 0.499 248 L N 4.070 125.280 121.223 -0.023 0.000 2.418 248 L HA 0.317 4.657 4.340 -0.001 0.000 0.274 248 L C 1.720 178.565 176.870 -0.041 0.000 1.135 248 L CA 0.099 54.922 54.840 -0.028 0.000 0.870 248 L CB -0.256 41.793 42.059 -0.017 0.000 1.154 248 L HN 0.984 nan 8.230 nan 0.000 0.462 249 c N 2.655 121.210 118.600 -0.074 0.000 2.398 249 c HA -0.195 4.375 4.570 -0.001 0.000 0.279 249 c C 2.093 176.141 174.090 -0.070 0.000 1.250 249 c CA 1.179 57.436 56.329 -0.120 0.000 1.786 249 c CB -1.228 41.164 42.510 -0.196 0.000 2.018 249 c HN 0.882 nan 8.230 nan 0.000 0.494 250 N N 0.723 119.401 118.700 -0.036 0.000 2.383 250 N HA -0.000 4.739 4.740 -0.001 0.000 0.192 250 N C 0.204 175.707 175.510 -0.012 0.000 1.141 250 N CA -0.288 52.750 53.050 -0.019 0.000 0.851 250 N CB -0.267 38.215 38.487 -0.007 0.000 0.976 250 N HN 0.638 nan 8.380 nan 0.000 0.465 251 N N 1.232 119.925 118.700 -0.011 0.000 2.386 251 N HA -0.080 4.659 4.740 -0.001 0.000 0.273 251 N C 0.992 176.506 175.510 0.007 0.000 1.331 251 N CA -0.253 52.797 53.050 0.001 0.000 0.891 251 N CB 0.498 38.990 38.487 0.008 0.000 1.139 251 N HN 0.128 nan 8.380 nan 0.000 0.487 252 S N 2.893 118.597 115.700 0.007 0.000 2.607 252 S HA 0.002 4.471 4.470 -0.001 0.000 0.224 252 S C 1.068 175.677 174.600 0.016 0.000 0.969 252 S CA 0.351 58.557 58.200 0.010 0.000 0.927 252 S CB 0.189 63.393 63.200 0.007 0.000 0.772 252 S HN 0.610 nan 8.310 nan 0.000 0.533 253 K N 0.528 120.939 120.400 0.018 0.000 2.356 253 K HA 0.300 4.620 4.320 -0.001 0.000 0.195 253 K C -0.054 176.567 176.600 0.036 0.000 1.037 253 K CA -0.108 56.190 56.287 0.018 0.000 1.014 253 K CB -0.052 32.453 32.500 0.010 0.000 0.815 253 K HN 0.395 nan 8.250 nan 0.000 0.507 254 L N 4.520 125.778 121.223 0.059 0.000 2.584 254 L HA 0.030 4.369 4.340 -0.001 0.000 0.272 254 L C -1.810 175.138 176.870 0.129 0.000 1.195 254 L CA -1.231 53.680 54.840 0.119 0.000 0.920 254 L CB -0.336 41.803 42.059 0.133 0.000 1.173 254 L HN 0.010 nan 8.230 nan 0.000 0.489 255 P HA 0.201 nan 4.420 nan 0.000 0.277 255 P C -0.726 176.679 177.300 0.174 0.000 1.271 255 P CA -0.484 62.658 63.100 0.070 0.000 0.795 255 P CB 1.043 32.711 31.700 -0.054 0.000 1.101 256 T N 0.986 115.608 114.554 0.114 0.000 2.770 256 T HA 0.397 4.747 4.350 -0.001 0.000 0.283 256 T C -0.105 174.689 174.700 0.158 0.000 0.988 256 T CA -0.113 62.135 62.100 0.246 0.000 0.957 256 T CB -0.114 68.873 68.868 0.198 0.000 0.930 256 T HN 0.092 nan 8.240 nan 0.000 0.443 257 F N 2.438 122.537 119.950 0.249 0.000 2.572 257 F HA 0.212 4.738 4.527 -0.001 0.000 0.370 257 F C 1.200 177.057 175.800 0.095 0.000 1.103 257 F CA -0.049 58.048 58.000 0.162 0.000 1.286 257 F CB 0.443 39.676 39.000 0.388 0.000 1.105 257 F HN 0.487 nan 8.300 nan 0.000 0.583 258 E N 3.575 123.743 120.200 -0.053 0.000 2.220 258 E HA 0.372 4.722 4.350 -0.001 0.000 0.256 258 E C -1.623 174.805 176.600 -0.287 0.000 0.881 258 E CA -0.554 55.811 56.400 -0.059 0.000 0.766 258 E CB 0.795 30.395 29.700 -0.166 0.000 1.187 258 E HN 0.338 nan 8.360 nan 0.000 0.419 259 F N 1.969 121.988 119.950 0.114 0.000 2.458 259 F HA 0.469 4.995 4.527 -0.001 0.000 0.336 259 F C 0.542 176.355 175.800 0.022 0.000 1.114 259 F CA -0.440 57.595 58.000 0.057 0.000 0.987 259 F CB 2.088 41.134 39.000 0.077 0.000 1.130 259 F HN 0.230 nan 8.300 nan 0.000 0.458 260 T N -1.049 113.572 114.554 0.113 0.000 2.900 260 T HA 0.833 5.182 4.350 -0.001 0.000 0.303 260 T C -0.588 174.128 174.700 0.027 0.000 1.142 260 T CA -0.721 61.382 62.100 0.004 0.000 1.007 260 T CB 1.801 70.654 68.868 -0.025 0.000 1.156 260 T HN 0.734 nan 8.240 nan 0.000 0.490 261 S N 0.490 116.185 115.700 -0.008 0.000 2.794 261 S HA 0.517 4.987 4.470 -0.001 0.000 0.299 261 S C 0.277 174.872 174.600 -0.008 0.000 1.179 261 S CA -0.953 57.257 58.200 0.017 0.000 0.838 261 S CB 1.260 64.498 63.200 0.063 0.000 1.206 261 S HN 0.745 nan 8.310 nan 0.000 0.523 262 E N 0.201 120.404 120.200 0.004 0.000 2.482 262 E HA 0.071 4.421 4.350 -0.001 0.000 0.196 262 E C 0.710 177.310 176.600 0.001 0.000 1.047 262 E CA 0.556 56.955 56.400 -0.001 0.000 0.869 262 E CB -0.297 29.406 29.700 0.005 0.000 0.836 262 E HN 0.601 nan 8.360 nan 0.000 0.520 263 N N -0.559 118.147 118.700 0.009 0.000 2.439 263 N HA 0.099 4.838 4.740 -0.001 0.000 0.176 263 N C 0.473 175.969 175.510 -0.023 0.000 1.029 263 N CA 0.685 53.748 53.050 0.021 0.000 0.886 263 N CB 0.915 39.444 38.487 0.070 0.000 1.057 263 N HN 0.066 nan 8.380 nan 0.000 0.437 264 G N -0.495 108.240 108.800 -0.107 0.000 2.606 264 G HA2 0.468 4.428 3.960 -0.001 0.000 0.300 264 G HA3 0.468 4.428 3.960 -0.001 0.000 0.300 264 G C -1.911 172.652 174.900 -0.561 0.000 1.360 264 G CA -0.672 44.245 45.100 -0.304 0.000 0.783 264 G HN -0.016 nan 8.290 nan 0.000 0.484 265 K N 0.140 120.128 120.400 -0.688 0.000 2.545 265 K HA 0.588 4.908 4.320 -0.001 0.000 0.252 265 K C -1.770 174.482 176.600 -0.580 0.000 0.948 265 K CA -0.708 55.258 56.287 -0.535 0.000 0.827 265 K CB 1.306 33.687 32.500 -0.198 0.000 1.128 265 K HN 0.455 nan 8.250 nan 0.000 0.429 266 Y N 1.553 121.918 120.300 0.108 0.000 2.335 266 Y HA 0.338 4.888 4.550 -0.001 0.000 0.338 266 Y C 0.351 176.474 175.900 0.371 0.000 0.977 266 Y CA -0.827 57.345 58.100 0.120 0.000 1.114 266 Y CB 2.006 40.445 38.460 -0.034 0.000 1.182 266 Y HN 0.528 nan 8.280 nan 0.000 0.463 267 T N 0.631 115.520 114.554 0.559 0.000 2.908 267 T HA 0.740 5.090 4.350 -0.001 0.000 0.290 267 T C -1.433 173.581 174.700 0.523 0.000 1.034 267 T CA -0.848 61.551 62.100 0.497 0.000 1.010 267 T CB 1.940 70.992 68.868 0.306 0.000 1.068 267 T HN 0.418 nan 8.240 nan 0.000 0.481 268 L N 2.783 124.346 121.223 0.566 0.000 2.415 268 L HA 0.431 4.771 4.340 -0.001 0.000 0.268 268 L C -0.378 176.883 176.870 0.653 0.000 0.984 268 L CA -0.466 54.701 54.840 0.545 0.000 0.853 268 L CB 1.403 43.819 42.059 0.596 0.000 1.215 268 L HN 0.779 nan 8.230 nan 0.000 0.419 269 E N 4.636 125.162 120.200 0.542 0.000 2.345 269 E HA 0.345 4.695 4.350 -0.001 0.000 0.259 269 E C -2.235 174.504 176.600 0.232 0.000 1.117 269 E CA -2.045 54.605 56.400 0.416 0.000 0.913 269 E CB -0.043 29.824 29.700 0.279 0.000 1.057 269 E HN 0.299 nan 8.360 nan 0.000 0.432 270 P HA -0.271 nan 4.420 nan 0.000 0.218 270 P C 1.266 178.247 177.300 -0.532 0.000 1.152 270 P CA 2.278 64.953 63.100 -0.709 0.000 0.857 270 P CB 0.051 31.579 31.700 -0.287 0.000 0.787 271 E N -1.910 118.128 120.200 -0.270 0.000 2.333 271 E HA -0.220 4.129 4.350 -0.001 0.000 0.198 271 E C 1.088 177.463 176.600 -0.376 0.000 1.007 271 E CA 1.120 57.338 56.400 -0.305 0.000 0.845 271 E CB -0.791 28.710 29.700 -0.333 0.000 0.766 271 E HN 0.316 nan 8.360 nan 0.000 0.507 272 Y N -0.272 119.988 120.300 -0.068 0.000 2.503 272 Y HA 0.027 4.576 4.550 -0.001 0.000 0.277 272 Y C 1.365 177.328 175.900 0.105 0.000 1.102 272 Y CA 0.659 58.779 58.100 0.034 0.000 1.261 272 Y CB 0.183 38.702 38.460 0.097 0.000 1.096 272 Y HN 0.273 nan 8.280 nan 0.000 0.546 273 Y N -2.048 118.399 120.300 0.246 0.000 2.507 273 Y HA 0.512 5.062 4.550 -0.001 0.000 0.254 273 Y C -0.420 175.575 175.900 0.157 0.000 1.171 273 Y CA -1.021 57.197 58.100 0.197 0.000 1.238 273 Y CB -0.602 37.989 38.460 0.218 0.000 1.148 273 Y HN -0.214 nan 8.280 nan 0.000 0.525 274 L N 2.280 123.463 121.223 -0.067 0.000 2.325 274 L HA 0.427 4.766 4.340 -0.001 0.000 0.279 274 L C -0.312 176.567 176.870 0.015 0.000 1.054 274 L CA -0.519 54.300 54.840 -0.036 0.000 0.804 274 L CB 1.743 43.688 42.059 -0.190 0.000 1.200 274 L HN 0.177 nan 8.230 nan 0.000 0.436 275 Q N 2.500 122.328 119.800 0.046 0.000 2.341 275 Q HA 0.292 4.631 4.340 -0.001 0.000 0.268 275 Q C -0.928 175.093 176.000 0.035 0.000 1.013 275 Q CA -0.733 55.110 55.803 0.068 0.000 0.798 275 Q CB 1.721 30.520 28.738 0.102 0.000 1.253 275 Q HN 0.487 nan 8.270 nan 0.000 0.457 276 H N 2.529 121.609 119.070 0.017 0.000 2.964 276 H HA -0.003 4.553 4.556 -0.001 0.000 0.328 276 H C -0.076 175.270 175.328 0.030 0.000 1.030 276 H CA 0.708 56.764 56.048 0.014 0.000 1.445 276 H CB 0.943 30.700 29.762 -0.008 0.000 1.449 276 H HN 0.456 nan 8.280 nan 0.000 0.581 277 I N 3.956 124.594 120.570 0.113 0.000 3.083 277 I HA 0.008 4.177 4.170 -0.001 0.000 0.336 277 I C 1.394 177.572 176.117 0.101 0.000 1.497 277 I CA -0.008 61.359 61.300 0.113 0.000 0.936 277 I CB 0.088 38.176 38.000 0.146 0.000 1.671 277 I HN 0.550 nan 8.210 nan 0.000 0.535 278 E N 0.589 120.859 120.200 0.117 0.000 2.171 278 E HA -0.256 4.094 4.350 -0.001 0.000 0.197 278 E C 1.149 177.783 176.600 0.058 0.000 0.997 278 E CA 2.046 58.501 56.400 0.092 0.000 0.810 278 E CB 0.150 29.905 29.700 0.092 0.000 0.738 278 E HN 0.582 nan 8.360 nan 0.000 0.467 279 D N -1.283 119.147 120.400 0.050 0.000 2.224 279 D HA -0.083 4.557 4.640 -0.001 0.000 0.205 279 D C 1.733 178.059 176.300 0.043 0.000 0.965 279 D CA 0.867 54.888 54.000 0.035 0.000 0.852 279 D CB 0.175 40.988 40.800 0.022 0.000 0.947 279 D HN 0.097 nan 8.370 nan 0.000 0.494 280 V N -0.311 119.641 119.914 0.064 0.000 2.488 280 V HA 0.228 4.348 4.120 -0.001 0.000 0.246 280 V C 1.185 177.316 176.094 0.061 0.000 1.046 280 V CA 1.257 63.605 62.300 0.080 0.000 1.053 280 V CB -0.082 31.826 31.823 0.142 0.000 0.679 280 V HN 0.300 nan 8.190 nan 0.000 0.458 281 G N 0.119 108.951 108.800 0.053 0.000 2.691 281 G HA2 0.451 4.411 3.960 -0.001 0.000 0.298 281 G HA3 0.451 4.411 3.960 -0.001 0.000 0.298 281 G C -3.398 171.524 174.900 0.037 0.000 1.471 281 G CA -0.807 44.315 45.100 0.037 0.000 0.912 281 G HN -0.089 nan 8.290 nan 0.000 0.553 282 P HA 0.238 nan 4.420 nan 0.000 0.266 282 P C 1.099 178.419 177.300 0.032 0.000 1.195 282 P CA 1.523 64.643 63.100 0.033 0.000 0.768 282 P CB 1.145 32.860 31.700 0.024 0.000 0.838 283 G N 1.260 110.089 108.800 0.048 0.000 2.233 283 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.270 283 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.270 283 G C -0.180 174.722 174.900 0.003 0.000 1.011 283 G CA -0.083 45.040 45.100 0.038 0.000 0.762 283 G HN 0.479 nan 8.290 nan 0.000 0.511 284 L N -0.353 120.875 121.223 0.008 0.000 2.325 284 L HA 0.810 5.150 4.340 -0.001 0.000 0.279 284 L C 0.464 177.303 176.870 -0.052 0.000 1.054 284 L CA -0.663 54.167 54.840 -0.016 0.000 0.804 284 L CB 1.651 43.715 42.059 0.008 0.000 1.200 284 L HN 0.240 nan 8.230 nan 0.000 0.436 285 c N 3.477 122.035 118.600 -0.070 0.000 3.080 285 c HA 0.755 5.324 4.570 -0.001 0.000 0.307 285 c C -0.235 173.859 174.090 0.007 0.000 1.311 285 c CA -1.032 55.244 56.329 -0.087 0.000 1.533 285 c CB 1.996 44.391 42.510 -0.191 0.000 1.970 285 c HN 0.846 nan 8.230 nan 0.000 0.467 286 M N 1.468 121.113 119.600 0.075 0.000 2.535 286 M HA 0.538 5.017 4.480 -0.001 0.000 0.314 286 M C -0.305 176.121 176.300 0.211 0.000 1.153 286 M CA -0.462 54.936 55.300 0.163 0.000 0.924 286 M CB 1.061 33.837 32.600 0.293 0.000 1.710 286 M HN 0.539 nan 8.290 nan 0.000 0.451 287 L N 1.108 122.509 121.223 0.297 0.000 2.362 287 L HA -0.075 4.265 4.340 -0.001 0.000 0.219 287 L C 0.734 177.845 176.870 0.401 0.000 1.134 287 L CA 0.635 55.713 54.840 0.397 0.000 0.807 287 L CB -0.992 41.302 42.059 0.392 0.000 0.927 287 L HN 1.133 nan 8.230 nan 0.000 0.447 288 N N 0.657 119.553 118.700 0.326 0.000 2.710 288 N HA -0.239 4.500 4.740 -0.001 0.000 0.249 288 N C -0.533 175.127 175.510 0.250 0.000 1.059 288 N CA 0.640 53.849 53.050 0.266 0.000 0.720 288 N CB -1.165 37.461 38.487 0.231 0.000 0.983 288 N HN 0.396 nan 8.380 nan 0.000 0.544 289 I N -0.067 120.668 120.570 0.274 0.000 2.740 289 I HA 0.569 4.738 4.170 -0.001 0.000 0.303 289 I C 0.209 176.465 176.117 0.231 0.000 1.044 289 I CA -0.974 60.438 61.300 0.187 0.000 1.064 289 I CB 1.969 40.056 38.000 0.144 0.000 1.249 289 I HN 0.010 nan 8.210 nan 0.000 0.433 290 I N 1.376 122.041 120.570 0.158 0.000 2.827 290 I HA 0.428 4.598 4.170 -0.001 0.000 0.298 290 I C -0.206 175.976 176.117 0.109 0.000 1.235 290 I CA -0.482 60.932 61.300 0.190 0.000 1.021 290 I CB 2.406 40.516 38.000 0.184 0.000 1.259 290 I HN 0.661 nan 8.210 nan 0.000 0.427 291 G N 5.837 114.714 108.800 0.127 0.000 2.333 291 G HA2 0.533 4.492 3.960 -0.001 0.000 0.290 291 G HA3 0.533 4.492 3.960 -0.001 0.000 0.290 291 G C -1.429 173.517 174.900 0.077 0.000 1.150 291 G CA -0.088 45.059 45.100 0.078 0.000 0.895 291 G HN 0.313 nan 8.290 nan 0.000 0.444 292 L N 2.537 123.793 121.223 0.056 0.000 2.528 292 L HA 0.412 4.752 4.340 -0.001 0.000 0.267 292 L C -1.475 175.460 176.870 0.107 0.000 0.961 292 L CA -0.827 54.059 54.840 0.077 0.000 0.866 292 L CB 2.169 44.308 42.059 0.133 0.000 1.248 292 L HN 0.378 nan 8.230 nan 0.000 0.404 293 D N 5.209 125.641 120.400 0.054 0.000 2.359 293 D HA 0.309 4.949 4.640 -0.001 0.000 0.230 293 D C -0.310 176.023 176.300 0.055 0.000 1.118 293 D CA 0.177 54.226 54.000 0.082 0.000 0.844 293 D CB 0.880 41.707 40.800 0.046 0.000 1.059 293 D HN 0.185 nan 8.370 nan 0.000 0.493 294 F N 1.612 121.544 119.950 -0.029 0.000 2.362 294 F HA 0.247 4.774 4.527 -0.001 0.000 0.311 294 F C -0.785 175.009 175.800 -0.009 0.000 1.161 294 F CA -1.922 56.062 58.000 -0.027 0.000 1.085 294 F CB 0.029 38.998 39.000 -0.052 0.000 1.311 294 F HN 0.188 nan 8.300 nan 0.000 0.524 295 P HA -0.116 nan 4.420 nan 0.000 0.217 295 P C -0.528 176.837 177.300 0.108 0.000 1.148 295 P CA 1.146 64.310 63.100 0.107 0.000 0.828 295 P CB 0.207 31.962 31.700 0.093 0.000 0.783 296 V N -1.313 118.682 119.914 0.136 0.000 2.531 296 V HA 0.445 4.564 4.120 -0.001 0.000 0.301 296 V C -2.735 173.421 176.094 0.104 0.000 1.034 296 V CA -2.893 59.468 62.300 0.101 0.000 0.865 296 V CB 1.729 33.602 31.823 0.083 0.000 0.995 296 V HN -0.153 nan 8.190 nan 0.000 0.424 297 P HA 0.008 nan 4.420 nan 0.000 0.247 297 P C -0.646 176.712 177.300 0.097 0.000 1.115 297 P CA 1.124 64.288 63.100 0.107 0.000 0.799 297 P CB -0.162 31.613 31.700 0.125 0.000 0.721 298 T N 3.477 118.053 114.554 0.035 0.000 2.906 298 T HA 0.631 4.981 4.350 -0.001 0.000 0.295 298 T C -0.750 173.902 174.700 -0.081 0.000 1.061 298 T CA -0.267 61.794 62.100 -0.064 0.000 1.000 298 T CB 0.915 69.499 68.868 -0.473 0.000 1.103 298 T HN -0.079 nan 8.240 nan 0.000 0.486 299 F N 1.316 121.122 119.950 -0.241 0.000 2.507 299 F HA 0.586 5.112 4.527 -0.001 0.000 0.325 299 F C -0.076 175.553 175.800 -0.285 0.000 1.116 299 F CA -1.286 56.593 58.000 -0.202 0.000 0.930 299 F CB 1.295 40.226 39.000 -0.116 0.000 1.146 299 F HN 0.324 nan 8.300 nan 0.000 0.447 300 I N 5.184 125.690 120.570 -0.106 0.000 2.306 300 I HA 0.236 4.405 4.170 -0.001 0.000 0.288 300 I C -0.632 175.407 176.117 -0.129 0.000 1.036 300 I CA -0.466 60.754 61.300 -0.133 0.000 1.221 300 I CB 0.885 38.843 38.000 -0.069 0.000 1.385 300 I HN 0.360 nan 8.210 nan 0.000 0.472 301 L N 7.040 128.123 121.223 -0.233 0.000 2.385 301 L HA 0.294 4.634 4.340 -0.001 0.000 0.285 301 L C 1.121 177.944 176.870 -0.079 0.000 1.125 301 L CA -0.195 54.455 54.840 -0.317 0.000 0.890 301 L CB 0.074 41.634 42.059 -0.831 0.000 1.251 301 L HN 0.671 nan 8.230 nan 0.000 0.445 302 G N 1.245 110.049 108.800 0.006 0.000 2.531 302 G HA2 0.039 3.999 3.960 -0.001 0.000 0.253 302 G HA3 0.039 3.999 3.960 -0.001 0.000 0.253 302 G C 0.553 175.529 174.900 0.127 0.000 1.439 302 G CA -0.279 44.863 45.100 0.069 0.000 1.056 302 G HN 0.550 nan 8.290 nan 0.000 0.555 303 D N 0.372 120.846 120.400 0.123 0.000 2.158 303 D HA -0.100 4.539 4.640 -0.001 0.000 0.197 303 D C -0.115 176.272 176.300 0.145 0.000 0.995 303 D CA 1.315 55.404 54.000 0.148 0.000 0.846 303 D CB -1.162 39.733 40.800 0.157 0.000 0.941 303 D HN 0.109 nan 8.370 nan 0.000 0.456 304 P HA -0.138 nan 4.420 nan 0.000 0.215 304 P C 1.488 178.898 177.300 0.185 0.000 1.153 304 P CA 0.758 63.975 63.100 0.196 0.000 0.853 304 P CB -0.114 31.716 31.700 0.216 0.000 0.788 305 F N -0.404 119.562 119.950 0.027 0.000 2.060 305 F HA -0.091 4.435 4.527 -0.001 0.000 0.295 305 F C 2.167 177.983 175.800 0.027 0.000 1.120 305 F CA 1.581 59.588 58.000 0.010 0.000 1.205 305 F CB -0.737 38.227 39.000 -0.059 0.000 0.986 305 F HN -0.270 nan 8.300 nan 0.000 0.470 306 M N -0.325 119.379 119.600 0.174 0.000 2.446 306 M HA -0.174 4.306 4.480 -0.001 0.000 0.263 306 M C 2.132 178.403 176.300 -0.048 0.000 1.066 306 M CA 1.252 56.586 55.300 0.057 0.000 1.087 306 M CB -0.380 32.276 32.600 0.094 0.000 1.406 306 M HN 0.114 nan 8.290 nan 0.000 0.459 307 R N 0.688 121.163 120.500 -0.040 0.000 2.119 307 R HA -0.080 4.259 4.340 -0.001 0.000 0.222 307 R C 2.154 178.404 176.300 -0.082 0.000 1.088 307 R CA 1.134 57.211 56.100 -0.038 0.000 0.984 307 R CB 0.117 30.451 30.300 0.057 0.000 0.884 307 R HN 0.224 nan 8.270 nan 0.000 0.447 308 K N -1.219 119.002 120.400 -0.298 0.000 2.242 308 K HA 0.004 4.323 4.320 -0.001 0.000 0.200 308 K C -0.584 175.621 176.600 -0.658 0.000 1.050 308 K CA 0.452 56.362 56.287 -0.627 0.000 0.981 308 K CB 0.393 32.007 32.500 -1.476 0.000 0.795 308 K HN 0.013 nan 8.250 nan 0.000 0.477 309 Y N 0.365 120.417 120.300 -0.414 0.000 2.328 309 Y HA 0.221 4.771 4.550 -0.001 0.000 0.337 309 Y C -0.487 175.340 175.900 -0.122 0.000 0.966 309 Y CA -1.566 56.328 58.100 -0.343 0.000 1.136 309 Y CB 0.840 38.841 38.460 -0.765 0.000 1.170 309 Y HN -0.054 nan 8.280 nan 0.000 0.470 310 F N 4.498 124.496 119.950 0.080 0.000 2.538 310 F HA 0.382 4.908 4.527 -0.001 0.000 0.371 310 F C 0.267 176.057 175.800 -0.017 0.000 1.087 310 F CA -0.304 57.759 58.000 0.105 0.000 1.250 310 F CB 0.445 39.553 39.000 0.180 0.000 1.110 310 F HN 0.492 nan 8.300 nan 0.000 0.570 311 T N 4.111 118.241 114.554 -0.706 0.000 2.841 311 T HA 0.713 5.062 4.350 -0.001 0.000 0.283 311 T C -0.953 173.192 174.700 -0.925 0.000 1.000 311 T CA -0.903 60.770 62.100 -0.713 0.000 0.977 311 T CB 1.401 70.017 68.868 -0.420 0.000 0.979 311 T HN 0.459 nan 8.240 nan 0.000 0.446 312 V N 3.108 122.449 119.914 -0.956 0.000 2.459 312 V HA 0.549 4.669 4.120 -0.001 0.000 0.295 312 V C -1.114 174.381 176.094 -0.999 0.000 1.029 312 V CA -0.871 60.998 62.300 -0.718 0.000 0.874 312 V CB 1.025 32.604 31.823 -0.407 0.000 0.985 312 V HN 0.885 nan 8.190 nan 0.000 0.438 313 F N 2.518 121.903 119.950 -0.942 0.000 2.359 313 F HA 0.404 4.931 4.527 -0.001 0.000 0.369 313 F C 0.254 175.487 175.800 -0.945 0.000 1.084 313 F CA -0.902 56.199 58.000 -1.498 0.000 1.096 313 F CB 0.984 38.251 39.000 -2.888 0.000 1.335 313 F HN 0.387 nan 8.300 nan 0.000 0.457 314 D N 2.473 122.814 120.400 -0.098 0.000 2.347 314 D HA 0.091 4.731 4.640 -0.001 0.000 0.235 314 D C 0.487 177.036 176.300 0.415 0.000 1.149 314 D CA 0.039 54.144 54.000 0.175 0.000 0.850 314 D CB 0.632 41.552 40.800 0.199 0.000 1.061 314 D HN 0.479 nan 8.370 nan 0.000 0.487 315 Y N 1.907 122.400 120.300 0.322 0.000 2.206 315 Y HA -0.125 4.425 4.550 -0.001 0.000 0.292 315 Y C 2.071 178.034 175.900 0.106 0.000 1.123 315 Y CA 0.679 58.850 58.100 0.118 0.000 1.142 315 Y CB 0.326 38.703 38.460 -0.138 0.000 1.006 315 Y HN 0.389 nan 8.280 nan 0.000 0.518 316 D N -0.076 120.506 120.400 0.303 0.000 2.123 316 D HA -0.158 4.482 4.640 -0.001 0.000 0.196 316 D C 1.176 177.694 176.300 0.363 0.000 0.992 316 D CA 1.362 55.526 54.000 0.273 0.000 0.833 316 D CB -0.364 40.546 40.800 0.184 0.000 0.954 316 D HN 0.328 nan 8.370 nan 0.000 0.455 317 N N -0.096 118.783 118.700 0.298 0.000 2.336 317 N HA -0.034 4.705 4.740 -0.001 0.000 0.189 317 N C -0.518 175.223 175.510 0.386 0.000 1.113 317 N CA 0.059 53.266 53.050 0.261 0.000 0.858 317 N CB -0.210 38.330 38.487 0.087 0.000 0.970 317 N HN 0.295 nan 8.380 nan 0.000 0.471 318 H N -0.381 118.853 119.070 0.274 0.000 2.591 318 H HA -0.145 4.410 4.556 -0.001 0.000 0.325 318 H C -0.398 175.040 175.328 0.184 0.000 1.096 318 H CA 0.830 57.024 56.048 0.242 0.000 1.108 318 H CB -1.686 28.103 29.762 0.044 0.000 1.590 318 H HN 0.384 nan 8.280 nan 0.000 0.399 319 S N -1.419 114.517 115.700 0.394 0.000 2.615 319 S HA 0.679 5.148 4.470 -0.001 0.000 0.269 319 S C -0.583 174.206 174.600 0.316 0.000 1.161 319 S CA -0.857 57.532 58.200 0.315 0.000 0.817 319 S CB 3.153 66.515 63.200 0.270 0.000 1.131 319 S HN 0.095 nan 8.310 nan 0.000 0.467 320 V N 1.113 121.102 119.914 0.124 0.000 2.448 320 V HA 0.765 4.885 4.120 -0.001 0.000 0.295 320 V C 0.787 176.671 176.094 -0.350 0.000 1.025 320 V CA -0.067 62.111 62.300 -0.204 0.000 0.859 320 V CB 1.337 32.996 31.823 -0.272 0.000 0.988 320 V HN 1.211 nan 8.190 nan 0.000 0.431 321 G N 4.601 113.040 108.800 -0.602 0.000 2.367 321 G HA2 0.746 4.705 3.960 -0.001 0.000 0.314 321 G HA3 0.746 4.705 3.960 -0.001 0.000 0.314 321 G C -0.880 173.607 174.900 -0.690 0.000 1.130 321 G CA -0.406 44.126 45.100 -0.947 0.000 0.864 321 G HN 0.614 nan 8.290 nan 0.000 0.486 322 I N 1.166 121.401 120.570 -0.558 0.000 2.512 322 I HA 0.609 4.779 4.170 -0.001 0.000 0.287 322 I C 0.010 176.026 176.117 -0.169 0.000 1.069 322 I CA -0.666 60.392 61.300 -0.403 0.000 1.056 322 I CB 2.150 39.780 38.000 -0.617 0.000 1.229 322 I HN 0.663 nan 8.210 nan 0.000 0.429 323 A N 5.186 128.020 122.820 0.023 0.000 2.566 323 A HA 0.788 5.108 4.320 -0.001 0.000 0.292 323 A C -1.525 176.288 177.584 0.383 0.000 1.112 323 A CA -0.616 51.537 52.037 0.193 0.000 0.707 323 A CB 1.665 20.702 19.000 0.062 0.000 1.302 323 A HN 0.556 nan 8.150 nan 0.000 0.409 324 L N 1.376 122.808 121.223 0.348 0.000 2.416 324 L HA 0.555 4.895 4.340 -0.001 0.000 0.272 324 L C 0.790 177.799 176.870 0.233 0.000 1.161 324 L CA 0.651 55.617 54.840 0.211 0.000 0.845 324 L CB 0.843 42.981 42.059 0.133 0.000 1.119 324 L HN 0.949 nan 8.230 nan 0.000 0.464 325 A N 4.959 127.888 122.820 0.181 0.000 2.340 325 A HA 0.402 4.722 4.320 -0.001 0.000 0.268 325 A C -0.063 177.661 177.584 0.233 0.000 1.100 325 A CA -0.663 51.559 52.037 0.309 0.000 0.803 325 A CB 0.207 19.398 19.000 0.317 0.000 1.043 325 A HN 0.605 nan 8.150 nan 0.000 0.488 326 K N 1.535 122.092 120.400 0.262 0.000 2.350 326 K HA 0.088 4.408 4.320 -0.001 0.000 0.279 326 K C 0.776 177.491 176.600 0.190 0.000 1.027 326 K CA -0.339 56.034 56.287 0.143 0.000 0.969 326 K CB 0.886 33.404 32.500 0.030 0.000 0.954 326 K HN 0.617 nan 8.250 nan 0.000 0.474 327 K N 1.216 121.695 120.400 0.131 0.000 2.103 327 K HA -0.114 4.205 4.320 -0.001 0.000 0.207 327 K C 0.866 177.577 176.600 0.184 0.000 1.048 327 K CA 1.247 57.627 56.287 0.156 0.000 0.930 327 K CB 0.020 32.586 32.500 0.110 0.000 0.716 327 K HN 0.491 nan 8.250 nan 0.000 0.444 328 N N -0.731 118.032 118.700 0.105 0.000 2.571 328 N HA 0.355 5.095 4.740 -0.001 0.000 0.273 328 N C -0.976 174.540 175.510 0.011 0.000 1.340 328 N CA -0.531 52.566 53.050 0.078 0.000 0.789 328 N CB 1.613 40.168 38.487 0.113 0.000 1.514 328 N HN -0.162 nan 8.380 nan 0.000 0.499 329 L N 0.000 121.237 121.223 0.024 0.000 2.949 329 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 329 L CA 0.000 54.844 54.840 0.006 0.000 0.813 329 L CB 0.000 42.121 42.059 0.104 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502